CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-312.140266
Energy at 298.15K	-312.155518
HF Energy	-312.140266
Nuclear repulsion energy	310.608792

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3027	3011	55.07
2	A₁	2965	2950	65.00
3	A₁	2957	2941	17.24
4	A₁	2877	2862	113.29
5	A₁	1493	1485	1.59
6	A₁	1474	1466	6.71
7	A₁	1462	1454	0.00
8	A₁	1404	1396	0.32
9	A₁	1377	1370	2.01
10	A₁	1301	1295	1.19
11	A₁	1128	1122	1.21
12	A₁	1014	1008	4.62
13	A₁	938	933	22.65
14	A₁	896	891	5.27
15	A₁	420	418	0.63
16	A₁	305	303	0.48
17	A₁	102	101	0.22
18	A₂	3021	3005	0.00
19	A₂	2995	2979	0.00
20	A₂	2896	2881	0.00
21	A₂	1468	1460	0.00
22	A₂	1278	1271	0.00
23	A₂	1228	1221	0.00
24	A₂	1139	1133	0.00
25	A₂	876	871	0.00
26	A₂	748	744	0.00
27	A₂	226	225	0.00
28	A₂	132	131	0.00
29	A₂	74	74	0.00
30	B₁	3021	3005	145.86
31	B₁	2995	2979	6.19
32	B₁	2893	2878	121.74
33	B₁	1468	1460	15.64
34	B₁	1280	1273	0.62
35	B₁	1235	1229	2.74
36	B₁	1160	1154	5.15
37	B₁	887	882	3.07
38	B₁	750	746	2.55
39	B₁	228	227	0.22
40	B₁	148	147	5.94
41	B₁	57	57	0.34
42	B₂	3027	3011	26.81
43	B₂	2965	2949	5.13
44	B₂	2957	2941	51.89
45	B₂	2864	2849	17.23
46	B₂	1480	1472	7.77
47	B₂	1469	1461	0.08
48	B₂	1460	1452	4.15
49	B₂	1379	1372	5.48
50	B₂	1358	1351	24.98
51	B₂	1289	1282	17.96
52	B₂	1086	1081	1.82
53	B₂	1067	1062	247.52
54	B₂	1004	999	0.29
55	B₂	867	863	1.13
56	B₂	495	492	4.27
57	B₂	245	244	0.70

Unscaled Zero Point Vibrational Energy (zpe) 41177.1 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 40958.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31+G**

A	B	C
0.44532	0.02577	0.02505

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.392
C2	0.000	1.201	-0.400
C3	0.000	-1.201	-0.400
C4	0.000	2.417	0.538
C5	0.000	-2.417	0.538
C6	0.000	3.757	-0.231
C7	0.000	-3.757	-0.231
H8	0.896	1.219	-1.058
H9	-0.896	1.219	-1.058
H10	-0.896	-1.219	-1.058
H11	0.896	-1.219	-1.058
H12	0.886	2.355	1.194
H13	-0.886	2.355	1.194
H14	-0.886	-2.355	1.194
H15	0.886	-2.355	1.194
H16	0.000	4.610	0.467
H17	-0.891	3.854	-0.875
H18	0.891	3.854	-0.875
H19	0.000	-4.610	0.467
H20	0.891	-3.854	-0.875
H21	-0.891	-3.854	-0.875

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4388	1.4388	2.4209	2.4209	3.8083	3.8083	2.0960	2.0960	2.0960	2.0960	2.6407	2.6407	2.6407	2.6407	4.6104	4.1539	4.1539	4.6104	4.1539	4.1539
C2	1.4388		2.4023	1.5351	3.7372	2.5616	4.9611	1.1118	1.1118	2.6636	2.6636	2.1578	2.1578	3.9964	3.9964	3.5173	2.8388	2.8388	5.8753	5.1553	5.1553
C3	1.4388	2.4023		3.7372	1.5351	4.9611	2.5616	2.6636	2.6636	1.1118	1.1118	3.9964	3.9964	2.1578	2.1578	5.8753	5.1553	5.1553	3.5173	2.8388	2.8388
C4	2.4209	1.5351	3.7372		4.8331	1.5451	6.2213	2.1870	2.1870	4.0706	4.0706	1.1039	1.1039	4.8972	4.8972	2.1943	2.2036	2.2036	7.0267	6.4895	6.4895
C5	2.4209	3.7372	1.5351	4.8331		6.2213	1.5451	4.0706	4.0706	2.1870	2.1870	4.8972	4.8972	1.1039	1.1039	7.0267	6.4895	6.4895	2.1943	2.2036	2.2036
C6	3.8083	2.5616	4.9611	1.5451	6.2213		7.5142	2.8156	2.8156	5.1238	5.1238	2.1861	2.1861	6.3381	6.3381	1.1019	1.1036	1.1036	8.3959	7.6905	7.6905
C7	3.8083	4.9611	2.5616	6.2213	1.5451	7.5142		5.1238	5.1238	2.8156	2.8156	6.3381	6.3381	2.1861	2.1861	8.3959	7.6905	7.6905	1.1019	1.1036	1.1036
H8	2.0960	1.1118	2.6636	2.1870	4.0706	2.8156	5.1238		1.7912	3.0259	2.4388	2.5225	3.0880	4.5850	4.2249	3.8243	3.1888	2.6414	6.0918	5.0771	5.3822
H9	2.0960	1.1118	2.6636	2.1870	4.0706	2.8156	5.1238	1.7912		2.4388	3.0259	3.0880	2.5225	4.2249	4.5850	3.8243	2.6414	3.1888	6.0918	5.3822	5.0771
H10	2.0960	2.6636	1.1118	4.0706	2.1870	5.1238	2.8156	3.0259	2.4388		1.7912	4.5850	4.2249	2.5225	3.0880	6.0918	5.0771	5.3822	3.8243	3.1888	2.6414
H11	2.0960	2.6636	1.1118	4.0706	2.1870	5.1238	2.8156	2.4388	3.0259	1.7912		4.2249	4.5850	3.0880	2.5225	6.0918	5.3822	5.0771	3.8243	2.6414	3.1888
H12	2.6407	2.1578	3.9964	1.1039	4.8972	2.1861	6.3381	2.5225	3.0880	4.5850	4.2249		1.7711	5.0320	4.7100	2.5291	3.1117	2.5548	7.0583	6.5449	6.7817
H13	2.6407	2.1578	3.9964	1.1039	4.8972	2.1861	6.3381	3.0880	2.5225	4.2249	4.5850	1.7711		4.7100	5.0320	2.5291	2.5548	3.1117	7.0583	6.7817	6.5449
H14	2.6407	3.9964	2.1578	4.8972	1.1039	6.3381	2.1861	4.5850	4.2249	2.5225	3.0880	5.0320	4.7100		1.7711	7.0583	6.5449	6.7817	2.5291	3.1117	2.5548
H15	2.6407	3.9964	2.1578	4.8972	1.1039	6.3381	2.1861	4.2249	4.5850	3.0880	2.5225	4.7100	5.0320	1.7711		7.0583	6.7817	6.5449	2.5291	2.5548	3.1117
H16	4.6104	3.5173	5.8753	2.1943	7.0267	1.1019	8.3959	3.8243	3.8243	6.0918	6.0918	2.5291	2.5291	7.0583	7.0583		1.7791	1.7791	9.2196	8.6161	8.6161
H17	4.1539	2.8388	5.1553	2.2036	6.4895	1.1036	7.6905	3.1888	2.6414	5.0771	5.3822	3.1117	2.5548	6.5449	6.7817	1.7791		1.7817	8.6161	7.9120	7.7088
H18	4.1539	2.8388	5.1553	2.2036	6.4895	1.1036	7.6905	2.6414	3.1888	5.3822	5.0771	2.5548	3.1117	6.7817	6.5449	1.7791	1.7817		8.6161	7.7088	7.9120
H19	4.6104	5.8753	3.5173	7.0267	2.1943	8.3959	1.1019	6.0918	6.0918	3.8243	3.8243	7.0583	7.0583	2.5291	2.5291	9.2196	8.6161	8.6161		1.7791	1.7791
H20	4.1539	5.1553	2.8388	6.4895	2.2036	7.6905	1.1036	5.0771	5.3822	3.1888	2.6414	6.5449	6.7817	3.1117	2.5548	8.6161	7.9120	7.7088	1.7791		1.7817
H21	4.1539	5.1553	2.8388	6.4895	2.2036	7.6905	1.1036	5.3822	5.0771	2.6414	3.1888	6.7817	6.5449	2.5548	3.1117	8.6161	7.7088	7.9120	1.7791	1.7817

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.947	O1	C2	H8	109.862
O1	C2	H9	109.862	O1	C3	C5	108.947
O1	C3	H10	109.862	O1	C3	H11	109.862
C2	O1	C3	113.196	C2	C4	C6	112.533
C2	C4	H12	108.600	C2	C4	H13	108.600
C3	C5	C7	112.533	C3	C5	H14	108.600
C3	C5	H15	108.600	C4	C2	H8	110.414
C4	C2	H9	110.414	C4	C6	H16	110.884
C4	C6	H17	111.512	C4	C6	H18	111.512
C5	C3	H10	110.414	C5	C3	H11	110.414
C5	C7	H19	110.884	C5	C7	H20	111.512
C5	C7	H21	111.512	C6	C4	H12	110.118
C6	C4	H13	110.118	C7	C5	H14	110.118
C7	C5	H15	110.118	H8	C2	H9	107.331
H10	C3	H11	107.331	H12	C4	H13	106.681
H14	C5	H15	106.681	H16	C6	H17	107.544
H16	C6	H18	107.544	H17	C6	H18	107.650
H19	C7	H20	107.544	H19	C7	H21	107.544
H20	C7	H21	107.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.307
2	C	-0.152
3	C	-0.152
4	C	-0.051
5	C	-0.051
6	C	-0.598
7	C	-0.598
8	H	0.113
9	H	0.113
10	H	0.113
11	H	0.113
12	H	0.148
13	H	0.148
14	H	0.148
15	H	0.148
16	H	0.146
17	H	0.144
18	H	0.144
19	H	0.146
20	H	0.144
21	H	0.144

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.992	0.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.285	0.000	0.000
y	0.000	-44.640	0.000
z	0.000	0.000	-48.883

Traceless
	x	y	z
x	-0.523	0.000	0.000
y	0.000	3.444	0.000
z	0.000	0.000	-2.921

Polar
3z²-r²	-5.842
x²-y²	-2.645
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.381	0.000	0.000
y	0.000	15.222	0.000
z	0.000	0.000	11.233

<r²> (average value of r²) Å²

<r²>	446.609
(<r²>)^1/2	21.133

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-312.139939
Energy at 298.15K	-312.155366
HF Energy	-312.139939
Nuclear repulsion energy	320.047483

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3044	3028	14.17
2	A	3019	3003	62.39
3	A	2987	2971	12.96
4	A	2960	2944	6.63
5	A	2953	2938	12.86
6	A	2899	2883	12.19
7	A	2876	2860	116.59
8	A	1487	1479	3.12
9	A	1476	1468	4.56
10	A	1462	1455	5.73
11	A	1445	1437	0.65
12	A	1400	1393	4.19
13	A	1371	1364	0.50
14	A	1338	1331	1.92
15	A	1275	1268	1.85
16	A	1225	1219	0.01
17	A	1137	1131	4.05
18	A	1102	1096	6.18
19	A	1036	1030	6.58
20	A	914	909	6.19
21	A	892	887	13.44
22	A	864	859	0.69
23	A	729	725	0.76
24	A	462	460	0.10
25	A	318	317	0.23
26	A	259	258	0.51
27	A	163	162	0.08
28	A	106	105	0.09
29	A	45	45	0.00
30	B	3044	3027	51.35
31	B	3019	3003	44.10
32	B	2987	2971	39.78
33	B	2959	2944	53.51
34	B	2953	2937	90.23
35	B	2895	2880	118.82
36	B	2863	2848	20.00
37	B	1475	1467	9.09
38	B	1470	1462	1.44
39	B	1460	1452	13.71
40	B	1445	1437	4.07
41	B	1376	1369	11.89
42	B	1347	1340	25.37
43	B	1334	1327	26.98
44	B	1267	1261	1.41
45	B	1235	1229	6.10
46	B	1140	1134	3.47
47	B	1089	1083	73.44
48	B	1059	1054	101.94
49	B	986	981	65.26
50	B	908	903	1.15
51	B	839	835	0.12
52	B	765	761	1.49
53	B	482	480	1.24
54	B	315	313	0.34
55	B	209	208	1.10
56	B	157	156	5.04
57	B	73	73	1.80

Unscaled Zero Point Vibrational Energy (zpe) 41195.9 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 40977.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31+G**

A	B	C
0.17671	0.03549	0.03366

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.111
C2	-0.004	1.201	0.904
C3	0.004	-1.201	0.904
C4	0.000	2.424	-0.026
C5	0.000	-2.424	-0.026
C6	-1.266	2.553	-0.901
C7	1.266	-2.553	-0.901
H8	-0.903	1.214	1.558
H9	0.890	1.217	1.564
H10	0.903	-1.214	1.558
H11	-0.890	-1.217	1.564
H12	0.899	2.375	-0.666
H13	0.112	3.323	0.608
H14	-0.899	-2.375	-0.666
H15	-0.112	-3.323	0.608
H16	-1.216	3.453	-1.536
H17	-1.382	1.677	-1.557
H18	-2.174	2.632	-0.278
H19	1.216	-3.453	-1.536
H20	1.382	-1.677	-1.557
H21	2.174	-2.632	-0.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4392	1.4392	2.4281	2.4281	3.0240	3.0240	2.0937	2.0936	2.0937	2.0936	2.6552	3.3618	2.6552	3.3618	4.0143	2.7395	3.4354	4.0143	2.7395	3.4354
C2	1.4392		2.4029	1.5358	3.7428	2.5840	4.3547	1.1124	1.1110	2.6620	2.6593	2.1573	2.1451	4.0065	4.5353	3.5344	2.8604	2.8549	5.3946	4.0323	4.5639
C3	1.4392	2.4029		3.7428	1.5358	4.3547	2.5840	2.6620	2.6593	1.1124	1.1110	4.0065	4.5353	2.1573	2.1451	5.3946	4.0323	4.5639	3.5344	2.8604	2.8549
C4	2.4281	1.5358	3.7428		4.8484	1.5446	5.2095	2.1881	2.1849	4.0698	4.0717	1.1046	1.1055	4.9239	5.7831	2.1953	2.1943	2.1981	6.1885	4.5904	5.5090
C5	2.4281	3.7428	1.5358	4.8484		5.2095	1.5446	4.0698	4.0717	2.1881	2.1849	4.9239	5.7831	1.1046	1.1055	6.1885	4.5904	5.5090	2.1953	2.1943	2.1981
C6	3.0240	2.5840	4.3547	1.5446	5.2095		5.6987	2.8237	3.5365	4.9944	4.5201	2.1847	2.1844	4.9465	6.1752	1.1026	1.1008	1.1041	6.5290	5.0326	6.2527
C7	3.0240	4.3547	2.5840	5.2095	1.5446	5.6987		4.9944	4.5201	2.8237	3.5365	4.9465	6.1752	2.1847	2.1844	6.5290	5.0326	6.2527	1.1026	1.1008	1.1041
H8	2.0937	1.1124	2.6620	2.1881	4.0698	2.8237	4.9944		1.7927	3.0264	2.4318	3.0885	2.5257	4.2222	4.7026	3.8322	3.1861	2.6449	5.9873	4.8254	5.2562
H9	2.0936	1.1110	2.6593	2.1849	4.0717	3.5365	4.5201	1.7927		2.4318	3.0159	2.5119	2.4394	4.5904	4.7467	4.3637	3.8875	3.8441	5.6148	4.2846	4.4558
H10	2.0937	2.6620	1.1124	4.0698	2.1881	4.9944	2.8237	3.0264	2.4318		1.7927	4.2222	4.7026	3.0885	2.5257	5.9873	4.8254	5.2562	3.8322	3.1861	2.6449
H11	2.0936	2.6593	1.1110	4.0717	2.1849	4.5201	3.5365	2.4318	3.0159	1.7927		4.5904	4.7467	2.5119	2.4394	5.6148	4.2846	4.4558	4.3637	3.8875	3.8441
H12	2.6552	2.1573	4.0065	1.1046	4.9239	2.1847	4.9465	3.0885	2.5119	4.2222	4.5904		1.7725	5.0778	5.9251	2.5284	2.5462	3.1076	5.9003	4.1760	5.1804
H13	3.3618	2.1451	4.5353	1.1055	5.7831	2.1844	6.1752	2.5257	2.4394	4.7026	4.7467	1.7725		5.9251	6.6496	2.5262	3.1038	2.5474	7.1921	5.5943	6.3632
H14	2.6552	4.0065	2.1573	4.9239	1.1046	4.9465	2.1847	4.2222	4.5904	3.0885	2.5119	5.0778	5.9251		1.7725	5.9003	4.1760	5.1804	2.5284	2.5462	3.1076
H15	3.3618	4.5353	2.1451	5.7831	1.1055	6.1752	2.1844	4.7026	4.7467	2.5257	2.4394	5.9251	6.6496	1.7725		7.1921	5.5943	6.3632	2.5262	3.1038	2.5474
H16	4.0143	3.5344	5.3946	2.1953	6.1885	1.1026	6.5290	3.8322	4.3637	5.9873	5.6148	2.5284	2.5262	5.9003	7.1921		1.7839	1.7820	7.3210	5.7495	7.0776
H17	2.7395	2.8604	4.0323	2.1943	4.5904	1.1008	5.0326	3.1861	3.8875	4.8254	4.2846	2.5462	3.1038	4.1760	5.5943	1.7839		1.7823	5.7495	4.3452	5.7305
H18	3.4354	2.8549	4.5639	2.1981	5.5090	1.1041	6.2527	2.6449	3.8441	5.2562	4.4558	3.1076	2.5474	5.1804	6.3632	1.7820	1.7823		7.0776	5.7305	6.8265
H19	4.0143	5.3946	3.5344	6.1885	2.1953	6.5290	1.1026	5.9873	5.6148	3.8322	4.3637	5.9003	7.1921	2.5284	2.5262	7.3210	5.7495	7.0776		1.7839	1.7820
H20	2.7395	4.0323	2.8604	4.5904	2.1943	5.0326	1.1008	4.8254	4.2846	3.1861	3.8875	4.1760	5.5943	2.5462	3.1038	5.7495	4.3452	5.7305	1.7839		1.7823
H21	3.4354	4.5639	2.8549	5.5090	2.1981	6.2527	1.1041	5.2562	4.4558	2.6449	3.8441	5.1804	6.3632	3.1076	2.5474	7.0776	5.7305	6.8265	1.7820	1.7823

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	109.361	O1	C2	H8	109.618
O1	C2	H9	109.695	O1	C3	C5	109.361
O1	C3	H10	109.618	O1	C3	H11	109.695
C2	O1	C3	113.192	C2	C4	C6	114.037
C2	C4	H12	108.471	C2	C4	H13	107.486
C3	C5	C7	114.037	C3	C5	H14	108.471
C3	C5	H15	107.486	C4	C2	H8	110.416
C4	C2	H9	110.250	C4	C6	H16	110.945
C4	C6	H17	110.978	C4	C6	H18	111.081
C5	C3	H10	110.416	C5	C3	H11	110.250
C5	C7	H19	110.945	C5	C7	H20	110.978
C5	C7	H21	111.081	C6	C4	H12	109.997
C6	C4	H13	109.918	C7	C5	H14	109.997
C7	C5	H15	109.918	H8	C2	H9	107.477
H10	C3	H11	107.477	H12	C4	H13	106.639
H14	C5	H15	106.639	H16	C6	H17	108.123
H16	C6	H18	107.709	H17	C6	H18	107.865
H19	C7	H20	108.123	H19	C7	H21	107.709
H20	C7	H21	107.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	O	-0.303
2	C	-0.036
3	C	-0.036
4	C	-0.278
5	C	-0.278
6	C	-0.484
7	C	-0.484
8	H	0.115
9	H	0.113
10	H	0.115
11	H	0.113
12	H	0.147
13	H	0.132
14	H	0.147
15	H	0.132
16	H	0.138
17	H	0.166
18	H	0.139
19	H	0.138
20	H	0.166
21	H	0.139

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.020	1.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.361	0.348	0.000
y	0.348	-44.991	0.000
z	0.000	0.000	-47.328

Traceless
	x	y	z
x	-2.202	0.348	0.000
y	0.348	2.854	0.000
z	0.000	0.000	-0.652

Polar
3z²-r²	-1.305
x²-y²	-3.371
xy	0.348
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.328	-0.562	0.000
y	-0.562	13.811	0.000
z	0.000	0.000	11.600

<r²> (average value of r²) Å²

<r²>	358.981
(<r²>)^1/2	18.947

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: BLYP/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: BLYP/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)