CCCBDB calculation results Page

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

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-312.106165
Energy at 298.15K	-312.121470
HF Energy	-312.106165
Nuclear repulsion energy	311.147503

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3035	3010	55.08
2	A₁	2970	2946	73.26
3	A₁	2965	2941	1.73
4	A₁	2875	2852	98.65
5	A₁	1527	1515	0.02
6	A₁	1502	1490	4.03
7	A₁	1487	1475	0.00
8	A₁	1429	1417	1.69
9	A₁	1401	1390	1.52
10	A₁	1320	1309	1.26
11	A₁	1142	1132	1.16
12	A₁	1024	1016	3.41
13	A₁	954	947	20.50
14	A₁	904	896	5.52
15	A₁	423	420	0.44
16	A₁	308	305	0.23
17	A₁	102	101	0.18
18	A₂	3027	3002	0.00
19	A₂	2998	2974	0.00
20	A₂	2887	2864	0.00
21	A₂	1494	1481	0.00
22	A₂	1294	1283	0.00
23	A₂	1243	1233	0.00
24	A₂	1156	1147	0.00
25	A₂	886	878	0.00
26	A₂	758	752	0.00
27	A₂	231	230	0.00
28	A₂	137	136	0.00
29	A₂	77	76	0.00
30	B₁	3027	3002	142.81
31	B₁	2998	2974	13.36
32	B₁	2886	2862	132.95
33	B₁	1494	1481	10.76
34	B₁	1295	1284	0.22
35	B₁	1250	1240	2.27
36	B₁	1181	1172	4.13
37	B₁	897	890	3.29
38	B₁	759	753	3.28
39	B₁	232	230	0.21
40	B₁	155	153	4.56
41	B₁	55	55	0.27
42	B₂	3035	3010	25.18
43	B₂	2969	2945	17.43
44	B₂	2965	2941	30.37
45	B₂	2860	2837	17.53
46	B₂	1510	1498	8.33
47	B₂	1498	1486	0.25
48	B₂	1485	1473	3.20
49	B₂	1403	1391	2.75
50	B₂	1380	1369	34.21
51	B₂	1305	1295	31.35
52	B₂	1100	1091	26.90
53	B₂	1088	1079	216.26
54	B₂	1015	1007	0.00
55	B₂	876	869	1.20
56	B₂	497	493	4.34
57	B₂	246	244	0.58

Unscaled Zero Point Vibrational Energy (zpe) 41504.2 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 41168.0 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/6-31G*

A	B	C
0.44608	0.02590	0.02518

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.362
C2	0.000	1.197	-0.409
C3	0.000	-1.197	-0.409
C4	0.000	2.407	0.540
C5	0.000	-2.407	0.540
C6	0.000	3.757	-0.211
C7	0.000	-3.757	-0.211
H8	0.892	1.236	-1.073
H9	-0.892	1.236	-1.073
H10	-0.892	-1.236	-1.073
H11	0.892	-1.236	-1.073
H12	0.885	2.336	1.196
H13	-0.885	2.336	1.196
H14	-0.885	-2.336	1.196
H15	0.885	-2.336	1.196
H16	0.000	4.603	0.496
H17	-0.890	3.861	-0.854
H18	0.890	3.861	-0.854
H19	0.000	-4.603	0.496
H20	0.890	-3.861	-0.854
H21	-0.890	-3.861	-0.854

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		1.4238	1.4238	2.4139	2.4139	3.8003	3.8003	2.0936	2.0936	2.0936	2.0936	2.6338	2.6338	2.6338	2.6338	4.6046	4.1450	4.1450	4.6046	4.1450	4.1450
C2	1.4238		2.3949	1.5371	3.7273	2.5670	4.9582	1.1133	1.1133	2.6758	2.6758	2.1571	2.1571	3.9804	3.9804	3.5232	2.8438	2.8438	5.8701	5.1558	5.1558
C3	1.4238	2.3949		3.7273	1.5371	4.9582	2.5670	2.6758	2.6758	1.1133	1.1133	3.9804	3.9804	2.1571	2.1571	5.8701	5.1558	5.1558	3.5232	2.8438	2.8438
C4	2.4139	1.5371	3.7273		4.8146	1.5441	6.2097	2.1837	2.1837	4.0830	4.0830	1.1037	1.1037	4.8699	4.8699	2.1958	2.2022	2.2022	7.0101	6.4831	6.4831
C5	2.4139	3.7273	1.5371	4.8146		6.2097	1.5441	4.0830	4.0830	2.1837	2.1837	4.8699	4.8699	1.1037	1.1037	7.0101	6.4831	6.4831	2.1958	2.2022	2.2022
C6	3.8003	2.5670	4.9582	1.5441	6.2097		7.5137	2.8097	2.8097	5.1448	5.1448	2.1860	2.1860	6.3157	6.3157	1.1019	1.1035	1.1035	8.3893	7.6969	7.6969
C7	3.8003	4.9582	2.5670	6.2097	1.5441	7.5137		5.1448	5.1448	2.8097	2.8097	6.3157	6.3157	2.1860	2.1860	8.3893	7.6969	7.6969	1.1019	1.1035	1.1035
H8	2.0936	1.1133	2.6758	2.1837	4.0830	2.8097	5.1448		1.7846	3.0490	2.4721	2.5214	3.0847	4.5899	4.2319	3.8198	3.1808	2.6343	6.1112	5.1020	5.4045
H9	2.0936	1.1133	2.6758	2.1837	4.0830	2.8097	5.1448	1.7846		2.4721	3.0490	3.0847	2.5214	4.2319	4.5899	3.8198	2.6343	3.1808	6.1112	5.4045	5.1020
H10	2.0936	2.6758	1.1133	4.0830	2.1837	5.1448	2.8097	3.0490	2.4721		1.7846	4.5899	4.2319	2.5214	3.0847	6.1112	5.1020	5.4045	3.8198	3.1808	2.6343
H11	2.0936	2.6758	1.1133	4.0830	2.1837	5.1448	2.8097	2.4721	3.0490	1.7846		4.2319	4.5899	3.0847	2.5214	6.1112	5.4045	5.1020	3.8198	2.6343	3.1808
H12	2.6338	2.1571	3.9804	1.1037	4.8699	2.1860	6.3157	2.5214	3.0847	4.5899	4.2319		1.7695	4.9966	4.6728	2.5316	3.1110	2.5549	7.0301	6.5279	6.7649
H13	2.6338	2.1571	3.9804	1.1037	4.8699	2.1860	6.3157	3.0847	2.5214	4.2319	4.5899	1.7695		4.6728	4.9966	2.5316	2.5549	3.1110	7.0301	6.7649	6.5279
H14	2.6338	3.9804	2.1571	4.8699	1.1037	6.3157	2.1860	4.5899	4.2319	2.5214	3.0847	4.9966	4.6728		1.7695	7.0301	6.5279	6.7649	2.5316	3.1110	2.5549
H15	2.6338	3.9804	2.1571	4.8699	1.1037	6.3157	2.1860	4.2319	4.5899	3.0847	2.5214	4.6728	4.9966	1.7695		7.0301	6.7649	6.5279	2.5316	2.5549	3.1110
H16	4.6046	3.5232	5.8701	2.1958	7.0101	1.1019	8.3893	3.8198	3.8198	6.1112	6.1112	2.5316	2.5316	7.0301	7.0301		1.7789	1.7789	9.2053	8.6170	8.6170
H17	4.1450	2.8438	5.1558	2.2022	6.4831	1.1035	7.6969	3.1808	2.6343	5.1020	5.4045	3.1110	2.5549	6.5279	6.7649	1.7789		1.7807	8.6170	7.9252	7.7226
H18	4.1450	2.8438	5.1558	2.2022	6.4831	1.1035	7.6969	2.6343	3.1808	5.4045	5.1020	2.5549	3.1110	6.7649	6.5279	1.7789	1.7807		8.6170	7.7226	7.9252
H19	4.6046	5.8701	3.5232	7.0101	2.1958	8.3893	1.1019	6.1112	6.1112	3.8198	3.8198	7.0301	7.0301	2.5316	2.5316	9.2053	8.6170	8.6170		1.7789	1.7789
H20	4.1450	5.1558	2.8438	6.4831	2.2022	7.6969	1.1035	5.1020	5.4045	3.1808	2.6343	6.5279	6.7649	3.1110	2.5549	8.6170	7.9252	7.7226	1.7789		1.7807
H21	4.1450	5.1558	2.8438	6.4831	2.2022	7.6969	1.1035	5.4045	5.1020	2.6343	3.1808	6.7649	6.5279	2.5549	3.1110	8.6170	7.7226	7.9252	1.7789	1.7807

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	109.163	O1	C2	H8	110.617
O1	C2	H9	110.617	O1	C3	C5	109.163
O1	C3	H10	110.617	O1	C3	H11	110.617
C2	O1	C3	114.491	C2	C4	C6	112.844
C2	C4	H12	108.424	C2	C4	H13	108.424
C3	C5	C7	112.844	C3	C5	H14	108.424
C3	C5	H15	108.424	C4	C2	H8	109.931
C4	C2	H9	109.931	C4	C6	H16	111.059
C4	C6	H17	111.474	C4	C6	H18	111.474
C5	C3	H10	109.931	C5	C3	H11	109.931
C5	C7	H19	111.059	C5	C7	H20	111.474
C5	C7	H21	111.474	C6	C4	H12	110.182
C6	C4	H13	110.182	C7	C5	H14	110.182
C7	C5	H15	110.182	H8	C2	H9	106.555
H10	C3	H11	106.555	H12	C4	H13	106.565
H14	C5	H15	106.565	H16	C6	H17	107.528
H16	C6	H18	107.528	H17	C6	H18	107.576
H19	C7	H20	107.528	H19	C7	H21	107.528
H20	C7	H21	107.576

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.443
2	C	0.013
3	C	0.013
4	C	-0.227
5	C	-0.227
6	C	-0.411
7	C	-0.411
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.129
13	H	0.129
14	H	0.129
15	H	0.129
16	H	0.134
17	H	0.130
18	H	0.130
19	H	0.134
20	H	0.130
21	H	0.130

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	-0.834	0.834
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.035	0.000	0.000
y	0.000	-43.501	0.000
z	0.000	0.000	-46.997

Traceless
	x	y	z
x	-0.786	0.000	0.000
y	0.000	3.014	0.000
z	0.000	0.000	-2.228

Polar
3z²-r²	-4.457
x²-y²	-2.534
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	9.258	0.000	0.000
y	0.000	13.555	0.000
z	0.000	0.000	9.533

<r²> (average value of r²) Å²

<r²>	443.667
(<r²>)^1/2	21.063

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-312.106771
Energy at 298.15K	-312.122260
HF Energy	-312.106771
Nuclear repulsion energy	321.304089

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3054	3029	10.24
2	A	3028	3003	65.67
3	A	2993	2969	14.95
4	A	2969	2945	6.92
5	A	2961	2937	6.30
6	A	2895	2872	13.48
7	A	2878	2854	98.81
8	A	1520	1508	0.52
9	A	1504	1492	3.25
10	A	1489	1477	6.32
11	A	1472	1460	0.79
12	A	1424	1413	4.71
13	A	1393	1382	0.13
14	A	1359	1348	3.01
15	A	1292	1281	1.65
16	A	1238	1228	0.02
17	A	1155	1146	3.79
18	A	1116	1107	7.68
19	A	1042	1034	4.53
20	A	925	918	3.87
21	A	903	896	12.26
22	A	873	866	0.58
23	A	739	733	0.79
24	A	468	464	0.16
25	A	325	323	0.30
26	A	263	261	0.67
27	A	165	164	0.04
28	A	109	108	0.01
29	A	44	44	0.00
30	B	3054	3029	57.63
31	B	3027	3003	36.97
32	B	2993	2969	43.07
33	B	2969	2945	47.59
34	B	2961	2937	76.08
35	B	2893	2869	130.06
36	B	2864	2841	17.58
37	B	1504	1491	3.72
38	B	1498	1486	7.36
39	B	1488	1475	7.51
40	B	1472	1460	2.28
41	B	1400	1388	11.54
42	B	1367	1356	29.16
43	B	1353	1342	45.05
44	B	1283	1273	0.65
45	B	1247	1237	5.30
46	B	1160	1151	2.66
47	B	1107	1098	81.86
48	B	1071	1062	101.96
49	B	996	988	50.40
50	B	919	912	0.79
51	B	850	843	0.08
52	B	774	768	2.19
53	B	487	483	0.82
54	B	318	315	0.51
55	B	216	214	1.95
56	B	164	163	3.76
57	B	73	72	1.27

Unscaled Zero Point Vibrational Energy (zpe) 41549.9 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 41213.3 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/6-31G*

A	B	C
0.17505	0.03616	0.03437

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.139
C2	0.016	1.198	0.909
C3	-0.016	-1.198	0.909
C4	0.000	2.410	-0.037
C5	0.000	-2.410	-0.037
C6	-1.274	2.499	-0.906
C7	1.274	-2.499	-0.906
H8	-0.866	1.236	1.587
H9	0.921	1.232	1.556
H10	0.866	-1.236	1.587
H11	-0.921	-1.232	1.556
H12	0.893	2.358	-0.684
H13	0.105	3.323	0.576
H14	-0.893	-2.358	-0.684
H15	-0.105	-3.323	0.576
H16	-1.243	3.380	-1.569
H17	-1.382	1.602	-1.534
H18	-2.178	2.583	-0.279
H19	1.243	-3.380	-1.569
H20	1.382	-1.602	-1.534
H21	2.178	-2.583	-0.279

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		1.4243	1.4243	2.4168	2.4168	2.9936	2.9936	2.0913	2.0911	2.0913	2.0911	2.6525	3.3536	2.6525	3.3536	3.9860	2.6970	3.4044	3.9860	2.6970	3.4044
C2	1.4243		2.3967	1.5379	3.7307	2.5791	4.3068	1.1134	1.1125	2.6656	2.6836	2.1571	2.1530	4.0015	4.5355	3.5336	2.8433	2.8533	5.3485	3.9587	4.5146
C3	1.4243	2.3967		3.7307	1.5379	4.3068	2.5791	2.6656	2.6836	1.1134	1.1125	4.0015	4.5355	2.1571	2.1530	5.3485	3.9587	4.5146	3.5336	2.8433	2.8533
C4	2.4168	1.5379	3.7307		4.8207	1.5443	5.1461	2.1839	2.1852	4.0844	4.0808	1.1042	1.1048	4.8942	5.7674	2.1981	2.1915	2.1978	6.1173	4.4995	5.4532
C5	2.4168	3.7307	1.5379	4.8207		5.1461	1.5443	4.0844	4.0808	2.1839	2.1852	4.8942	5.7674	1.1042	1.1048	6.1173	4.4995	5.4532	2.1981	2.1915	2.1978
C6	2.9936	2.5791	4.3068	1.5443	5.1461		5.6102	2.8252	3.5332	4.9744	4.4844	2.1827	2.1854	4.8772	6.1210	1.1026	1.1005	1.1039	6.4298	4.9258	6.1756
C7	2.9936	4.3068	2.5791	5.1461	1.5443	5.6102		4.9744	4.4844	2.8252	3.5332	4.8772	6.1210	2.1827	2.1854	6.4298	4.9258	6.1756	1.1026	1.1005	1.1039
H8	2.0913	1.1134	2.6656	2.1839	4.0844	2.8252	4.9744		1.7866	3.0174	2.4683	3.0846	2.5149	4.2514	4.7314	3.8345	3.1846	2.6493	5.9762	4.7795	5.2276
H9	2.0911	1.1125	2.6836	2.1852	4.0808	3.5332	4.4844	1.7866		2.4683	3.0757	2.5076	2.4495	4.6040	4.7711	4.3660	3.8710	3.8458	5.5803	4.2177	4.4161
H10	2.0913	2.6656	1.1134	4.0844	2.1839	4.9744	2.8252	3.0174	2.4683		1.7866	4.2514	4.7314	3.0846	2.5149	5.9762	4.7795	5.2276	3.8345	3.1846	2.6493
H11	2.0911	2.6836	1.1125	4.0808	2.1852	4.4844	3.5332	2.4683	3.0757	1.7866		4.6040	4.7711	2.5076	2.4495	5.5803	4.2177	4.4161	4.3660	3.8710	3.8458
H12	2.6525	2.1571	4.0015	1.1042	4.8942	2.1827	4.8772	3.0846	2.5076	4.2514	4.6040		1.7724	5.0430	5.9044	2.5283	2.5435	3.1058	5.8164	4.0791	5.1215
H13	3.3536	2.1530	4.5355	1.1048	5.7674	2.1854	6.1210	2.5149	2.4495	4.7314	4.7711	1.7724		5.9044	6.6501	2.5339	3.1024	2.5472	7.1297	5.5079	6.3178
H14	2.6525	4.0015	2.1571	4.8942	1.1042	4.8772	2.1827	4.2514	4.6040	3.0846	2.5076	5.0430	5.9044		1.7724	5.8164	4.0791	5.1215	2.5283	2.5435	3.1058
H15	3.3536	4.5355	2.1530	5.7674	1.1048	6.1210	2.1854	4.7314	4.7711	2.5149	2.4495	5.9044	6.6501	1.7724		7.1297	5.5079	6.3178	2.5339	3.1024	2.5472
H16	3.9860	3.5336	5.3485	2.1981	6.1173	1.1026	6.4298	3.8345	4.3660	5.9762	5.5803	2.5283	2.5339	5.8164	7.1297		1.7842	1.7812	7.2032	5.6314	6.9951
H17	2.6970	2.8433	3.9587	2.1915	4.4995	1.1005	4.9258	3.1846	3.8710	4.7795	4.2177	2.5435	3.1024	4.0791	5.5079	1.7842		1.7811	5.6314	4.2308	5.6356
H18	3.4044	2.8533	4.5146	2.1978	5.4532	1.1039	6.1756	2.6493	3.8458	5.2276	4.4161	3.1058	2.5472	5.1215	6.3178	1.7812	1.7811		6.9951	5.6356	6.7574
H19	3.9860	5.3485	3.5336	6.1173	2.1981	6.4298	1.1026	5.9762	5.5803	3.8345	4.3660	5.8164	7.1297	2.5283	2.5339	7.2032	5.6314	6.9951		1.7842	1.7812
H20	2.6970	3.9587	2.8433	4.4995	2.1915	4.9258	1.1005	4.7795	4.2177	3.1846	3.8710	4.0791	5.5079	2.5435	3.1024	5.6314	4.2308	5.6356	1.7842		1.7811
H21	3.4044	4.5146	2.8533	5.4532	2.1978	6.1756	1.1039	5.2276	4.4161	2.6493	3.8458	5.1215	6.3178	3.1058	2.5472	6.9951	5.6356	6.7574	1.7812	1.7811

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	109.292	O1	C2	H8	110.397
O1	C2	H9	110.432	O1	C3	C5	109.292
O1	C3	H10	110.397	O1	C3	H11	110.432
C2	O1	C3	114.566	C2	C4	C6	113.599
C2	C4	H12	108.337	C2	C4	H13	107.991
C3	C5	C7	113.599	C3	C5	H14	108.337
C3	C5	H15	107.991	C4	C2	H8	109.887
C4	C2	H9	110.035	C4	C6	H16	111.196
C4	C6	H17	110.793	C4	C6	H18	111.087
C5	C3	H10	109.887	C5	C3	H11	110.035
C5	C7	H19	111.196	C5	C7	H20	110.793
C5	C7	H21	111.087	C6	C4	H12	109.886
C6	C4	H13	110.062	C7	C5	H14	109.886
C7	C5	H15	110.062	H8	C2	H9	106.771
H10	C3	H11	106.771	H12	C4	H13	106.711
H14	C5	H15	106.711	H16	C6	H17	108.164
H16	C6	H18	107.658	H17	C6	H18	107.798
H19	C7	H20	108.164	H19	C7	H21	107.658
H20	C7	H21	107.798

Electronic energy levels

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

Number	Element	Mulliken
1	O	-0.435
2	C	0.010
3	C	0.010
4	C	-0.229
5	C	-0.229
6	C	-0.401
7	C	-0.401
8	H	0.098
9	H	0.100
10	H	0.098
11	H	0.100
12	H	0.128
13	H	0.114
14	H	0.128
15	H	0.114
16	H	0.125
17	H	0.150
18	H	0.123
19	H	0.125
20	H	0.150
21	H	0.123

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	0.870	0.870
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.791	0.308	0.000
y	0.308	-43.973	0.000
z	0.000	0.000	-45.783

Traceless
	x	y	z
x	-1.913	0.308	0.000
y	0.308	2.314	0.000
z	0.000	0.000	-0.401

Polar
3z²-r²	-0.802
x²-y²	-2.818
xy	0.308
xz	0.000
yz	0.000

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

	x	y	z
x	9.765	-0.561	0.000
y	-0.561	12.285	0.000
z	0.000	0.000	9.941

<r²> (average value of r²) Å²

<r²>	352.653
(<r²>)^1/2	18.779

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

using model chemistry: BLYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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