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 B97D3/3-21G

	hartrees
Energy at 0K	-310.399393
Energy at 298.15K	-310.414751
HF Energy	-310.399393
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3067	3015	53.47
2	A₁	3018	2967	36.95
3	A₁	2991	2940	17.57
4	A₁	2915	2865	83.93
5	A₁	1565	1539	0.38
6	A₁	1542	1516	7.56
7	A₁	1528	1502	2.11
8	A₁	1443	1419	0.49
9	A₁	1422	1398	4.78
10	A₁	1339	1317	0.00
11	A₁	1151	1132	0.09
12	A₁	1015	998	0.45
13	A₁	924	908	2.97
14	A₁	912	897	19.23
15	A₁	423	416	0.59
16	A₁	310	305	0.11
17	A₁	96	94	0.25
18	A₂	3075	3022	0.00
19	A₂	3044	2992	0.00
20	A₂	2935	2885	0.00
21	A₂	1540	1513	0.00
22	A₂	1331	1308	0.00
23	A₂	1266	1244	0.00
24	A₂	1157	1137	0.00
25	A₂	918	902	0.00
26	A₂	784	770	0.00
27	A₂	233	229	0.00
28	A₂	134	132	0.00
29	A₂	69	68	0.00
30	B₁	3075	3023	127.48
31	B₁	3044	2992	4.36
32	B₁	2936	2886	124.40
33	B₁	1540	1513	17.80
34	B₁	1331	1309	0.03
35	B₁	1268	1246	0.79
36	B₁	1185	1164	1.83
37	B₁	932	917	3.93
38	B₁	785	771	7.73
39	B₁	233	229	0.17
40	B₁	154	152	6.29
41	B₁	43	42	0.38
42	B₂	3067	3015	22.13
43	B₂	3018	2966	3.93
44	B₂	2991	2940	42.59
45	B₂	2902	2853	15.17
46	B₂	1549	1523	11.23
47	B₂	1539	1513	0.00
48	B₂	1526	1500	4.04
49	B₂	1432	1408	12.48
50	B₂	1372	1349	32.20
51	B₂	1323	1300	18.11
52	B₂	1118	1099	9.62
53	B₂	1054	1036	194.59
54	B₂	1007	990	0.75
55	B₂	884	869	3.87
56	B₂	495	487	7.44
57	B₂	243	239	1.44

Unscaled Zero Point Vibrational Energy (zpe) 42094.9 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 41379.3 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 B97D3/3-21G

A	B	C
0.43731	0.02592	0.02517

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

Geometric Data calculated at B97D3/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.405
C2	0.000	1.212	-0.419
C3	0.000	-1.212	-0.419
C4	0.000	2.406	0.545
C5	0.000	-2.406	0.545
C6	0.000	3.746	-0.225
C7	0.000	-3.746	-0.225
H8	0.895	1.248	-1.071
H9	-0.895	1.248	-1.071
H10	-0.895	-1.248	-1.071
H11	0.895	-1.248	-1.071
H12	0.889	2.329	1.188
H13	-0.889	2.329	1.188
H14	-0.889	-2.329	1.188
H15	0.889	-2.329	1.188
H16	0.000	4.597	0.471
H17	-0.892	3.825	-0.866
H18	0.892	3.825	-0.866
H19	0.000	-4.597	0.471
H20	0.892	-3.825	-0.866
H21	-0.892	-3.825	-0.866

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		1.4654	1.4654	2.4104	2.4104	3.7987	3.7987	2.1301	2.1301	2.1301	2.1301	2.6131	2.6131	2.6131	2.6131	4.5977	4.1279	4.1279	4.5977	4.1279	4.1279
C2	1.4654		2.4236	1.5348	3.7443	2.5415	4.9615	1.1081	1.1081	2.6973	2.6973	2.1497	2.1497	3.9889	3.9889	3.5003	2.7969	2.7969	5.8768	5.1343	5.1343
C3	1.4654	2.4236		3.7443	1.5348	4.9615	2.5415	2.6973	2.6973	1.1081	1.1081	3.9889	3.9889	2.1497	2.1497	5.8768	5.1343	5.1343	3.5003	2.7969	2.7969
C4	2.4104	1.5348	3.7443		4.8127	1.5453	6.2003	2.1806	2.1806	4.0944	4.0944	1.0999	1.0999	4.8610	4.8610	2.1922	2.1904	2.1904	7.0040	6.4507	6.4507
C5	2.4104	3.7443	1.5348	4.8127		6.2003	1.5453	4.0944	4.0944	2.1806	2.1806	4.8610	4.8610	1.0999	1.0999	7.0040	6.4507	6.4507	2.1922	2.1904	2.1904
C6	3.7987	2.5415	4.9615	1.5453	6.2003		7.4919	2.7853	2.7853	5.1432	5.1432	2.1898	2.1898	6.3005	6.3005	1.0996	1.1012	1.1012	8.3722	7.6498	7.6498
C7	3.7987	4.9615	2.5415	6.2003	1.5453	7.4919		5.1432	5.1432	2.7853	2.7853	6.3005	6.3005	2.1898	2.1898	8.3722	7.6498	7.6498	1.0996	1.1012	1.1012
H8	2.1301	1.1081	2.6973	2.1806	4.0944	2.7853	5.1432		1.7902	3.0710	2.4953	2.5049	3.0751	4.5914	4.2307	3.7945	3.1428	2.5851	6.1107	5.0764	5.3819
H9	2.1301	1.1081	2.6973	2.1806	4.0944	2.7853	5.1432	1.7902		2.4953	3.0710	3.0751	2.5049	4.2307	4.5914	3.7945	2.5851	3.1428	6.1107	5.3819	5.0764
H10	2.1301	2.6973	1.1081	4.0944	2.1806	5.1432	2.7853	3.0710	2.4953		1.7902	4.5914	4.2307	2.5049	3.0751	6.1107	5.0764	5.3819	3.7945	3.1428	2.5851
H11	2.1301	2.6973	1.1081	4.0944	2.1806	5.1432	2.7853	2.4953	3.0710	1.7902		4.2307	4.5914	3.0751	2.5049	6.1107	5.3819	5.0764	3.7945	2.5851	3.1428
H12	2.6131	2.1497	3.9889	1.0999	4.8610	2.1898	6.3005	2.5049	3.0751	4.5914	4.2307		1.7774	4.9860	4.6585	2.5394	3.1028	2.5408	7.0200	6.4876	6.7277
H13	2.6131	2.1497	3.9889	1.0999	4.8610	2.1898	6.3005	3.0751	2.5049	4.2307	4.5914	1.7774		4.6585	4.9860	2.5394	2.5408	3.1028	7.0200	6.7277	6.4876
H14	2.6131	3.9889	2.1497	4.8610	1.0999	6.3005	2.1898	4.5914	4.2307	2.5049	3.0751	4.9860	4.6585		1.7774	7.0200	6.4876	6.7277	2.5394	3.1028	2.5408
H15	2.6131	3.9889	2.1497	4.8610	1.0999	6.3005	2.1898	4.2307	4.5914	3.0751	2.5049	4.6585	4.9860	1.7774		7.0200	6.7277	6.4876	2.5394	2.5408	3.1028
H16	4.5977	3.5003	5.8768	2.1922	7.0040	1.0996	8.3722	3.7945	3.7945	6.1107	6.1107	2.5394	2.5394	7.0200	7.0200		1.7831	1.7831	9.1945	8.5738	8.5738
H17	4.1279	2.7969	5.1343	2.1904	6.4507	1.1012	7.6498	3.1428	2.5851	5.0764	5.3819	3.1028	2.5408	6.4876	6.7277	1.7831		1.7846	8.5738	7.8546	7.6492
H18	4.1279	2.7969	5.1343	2.1904	6.4507	1.1012	7.6498	2.5851	3.1428	5.3819	5.0764	2.5408	3.1028	6.7277	6.4876	1.7831	1.7846		8.5738	7.6492	7.8546
H19	4.5977	5.8768	3.5003	7.0040	2.1922	8.3722	1.0996	6.1107	6.1107	3.7945	3.7945	7.0200	7.0200	2.5394	2.5394	9.1945	8.5738	8.5738		1.7831	1.7831
H20	4.1279	5.1343	2.7969	6.4507	2.1904	7.6498	1.1012	5.0764	5.3819	3.1428	2.5851	6.4876	6.7277	3.1028	2.5408	8.5738	7.8546	7.6492	1.7831		1.7846
H21	4.1279	5.1343	2.7969	6.4507	2.1904	7.6498	1.1012	5.3819	5.0764	2.5851	3.1428	6.7277	6.4876	2.5408	3.1028	8.5738	7.6492	7.8546	1.7831	1.7846

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	106.890	O1	C2	H8	110.961
O1	C2	H9	110.961	O1	C3	C5	106.890
O1	C3	H10	110.961	O1	C3	H11	110.961
C2	O1	C3	111.569	C2	C4	C6	111.209
C2	C4	H12	108.225	C2	C4	H13	108.225
C3	C5	C7	111.209	C3	C5	H14	108.225
C3	C5	H15	108.225	C4	C2	H8	110.146
C4	C2	H9	110.146	C4	C6	H16	110.834
C4	C6	H17	110.600	C4	C6	H18	110.600
C5	C3	H10	110.146	C5	C3	H11	110.146
C5	C7	H19	110.834	C5	C7	H20	110.600
C5	C7	H21	110.600	C6	C4	H12	110.632
C6	C4	H13	110.632	C7	C5	H14	110.632
C7	C5	H15	110.632	H8	C2	H9	107.756
H10	C3	H11	107.756	H12	C4	H13	107.802
H14	C5	H15	107.802	H16	C6	H17	108.234
H16	C6	H18	108.234	H17	C6	H18	108.246
H19	C7	H20	108.234	H19	C7	H21	108.234
H20	C7	H21	108.246

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.475
2	C	-0.116
3	C	-0.116
4	C	-0.424
5	C	-0.424
6	C	-0.585
7	C	-0.585
8	H	0.175
9	H	0.175
10	H	0.175
11	H	0.175
12	H	0.211
13	H	0.211
14	H	0.211
15	H	0.211
16	H	0.202
17	H	0.194
18	H	0.194
19	H	0.202
20	H	0.194
21	H	0.194

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	-1.108	1.108
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.826	0.000	0.000
y	0.000	-42.907	0.000
z	0.000	0.000	-46.595

Traceless
	x	y	z
x	-1.075	0.000	0.000
y	0.000	3.304	0.000
z	0.000	0.000	-2.229

Polar
3z²-r²	-4.458
x²-y²	-2.919
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	8.673	0.000	0.000
y	0.000	12.963	0.000
z	0.000	0.000	8.913

<r²> (average value of r²) Å²

<r²>	443.194
(<r²>)^1/2	21.052

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-310.402397
Energy at 298.15K	-310.418114
HF Energy	-310.402397
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3103	3051	6.14
2	A	3065	3013	73.88
3	A	3044	2993	0.23
4	A	3006	2955	3.38
5	A	2996	2945	5.48
6	A	2948	2898	2.85
7	A	2922	2873	96.25
8	A	1561	1535	2.83
9	A	1552	1526	6.03
10	A	1533	1507	9.94
11	A	1509	1483	1.50
12	A	1439	1414	6.22
13	A	1409	1385	2.63
14	A	1379	1356	0.32
15	A	1321	1299	0.52
16	A	1252	1230	0.00
17	A	1163	1143	1.27
18	A	1122	1103	6.16
19	A	1037	1020	2.24
20	A	947	931	2.57
21	A	901	885	9.97
22	A	876	861	0.82
23	A	750	737	1.42
24	A	475	467	0.46
25	A	345	339	0.73
26	A	275	270	1.14
27	A	168	165	0.08
28	A	122	120	0.00
29	A	41	40	0.00
30	B	3103	3050	41.00
31	B	3065	3013	32.67
32	B	3044	2992	29.74
33	B	3006	2955	64.61
34	B	2996	2945	59.19
35	B	2949	2899	115.93
36	B	2910	2861	11.31
37	B	1551	1525	6.63
38	B	1542	1516	4.59
39	B	1531	1505	10.11
40	B	1509	1483	7.48
41	B	1421	1397	20.43
42	B	1379	1355	1.79
43	B	1361	1338	51.80
44	B	1309	1287	0.45
45	B	1252	1231	2.54
46	B	1167	1148	2.21
47	B	1118	1099	3.02
48	B	1053	1035	117.65
49	B	1000	983	89.79
50	B	948	931	0.31
51	B	857	842	0.77
52	B	795	781	7.17
53	B	493	484	1.05
54	B	327	321	1.62
55	B	249	245	5.82
56	B	179	176	4.10
57	B	61	60	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42216.4 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 41498.8 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 B97D3/3-21G

A	B	C
0.17053	0.03764	0.03598

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

Geometric Data calculated at B97D3/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.102
C2	0.055	1.217	0.921
C3	-0.055	-1.217	0.921
C4	0.000	2.397	-0.061
C5	0.000	-2.397	-0.061
C6	-1.313	2.370	-0.876
C7	1.313	-2.370	-0.876
H8	-0.808	1.259	1.614
H9	0.984	1.240	1.521
H10	0.808	-1.259	1.614
H11	-0.984	-1.240	1.521
H12	0.863	2.314	-0.740
H13	0.094	3.337	0.504
H14	-0.863	-2.314	-0.740
H15	-0.094	-3.337	0.504
H16	-1.321	3.155	-1.646
H17	-1.407	1.386	-1.351
H18	-2.178	2.523	-0.211
H19	1.321	-3.155	-1.646
H20	1.407	-1.386	-1.351
H21	2.178	-2.523	-0.211

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		1.4676	1.4676	2.4023	2.4023	2.8806	2.8806	2.1272	2.1262	2.1272	2.1262	2.6090	3.3630	2.6090	3.3630	3.8408	2.4524	3.3482	3.8408	2.4524	3.3482
C2	1.4676		2.4358	1.5361	3.7449	2.5354	4.2043	1.1075	1.1066	2.6790	2.7338	2.1478	2.1616	4.0081	4.5756	3.4980	2.7071	2.8241	5.2250	3.7104	4.4472
C3	1.4676	2.4358		3.7449	1.5361	4.2043	2.5354	2.6790	2.7338	1.1075	1.1066	4.0081	4.5756	2.1478	2.1616	5.2250	3.7104	4.4472	3.4980	2.7071	2.8241
C4	2.4023	1.5361	3.7449		4.7936	1.5454	5.0113	2.1801	2.1935	4.1017	4.0862	1.1005	1.1015	4.8371	5.7629	2.1979	2.1601	2.1873	5.9226	4.2378	5.3828
C5	2.4023	3.7449	1.5361	4.7936		5.0113	1.5454	4.1017	4.0862	2.1801	2.1935	4.8371	5.7629	1.1005	1.1015	5.9226	4.2378	5.3828	2.1979	2.1601	2.1873
C6	2.8806	2.5354	4.2043	1.5454	5.0113		5.4196	2.7727	3.5071	4.8856	4.3460	2.1806	2.1950	4.7082	5.9976	1.0997	1.0970	1.1016	6.1691	4.6628	6.0481
C7	2.8806	4.2043	2.5354	5.0113	1.5454	5.4196		4.8856	4.3460	2.7727	3.5071	4.7082	5.9976	2.1806	2.1950	6.1691	4.6628	6.0481	1.0997	1.0970	1.1016
H8	2.1272	1.1075	2.6790	2.1801	4.1017	2.7727	4.8856		1.7940	2.9918	2.5068	3.0728	2.5226	4.2791	4.7823	3.8059	3.0280	2.6093	5.8856	4.5496	5.1531
H9	2.1262	1.1066	2.7338	2.1935	4.0862	3.5071	4.3460	1.7940		2.5068	3.1653	2.5063	2.4955	4.5991	4.8111	4.3602	3.7407	3.8275	5.4277	3.9153	4.3116
H10	2.1272	2.6790	1.1075	4.1017	2.1801	4.8856	2.7727	2.9918	2.5068		1.7940	4.2791	4.7823	3.0728	2.5226	5.8856	4.5496	5.1531	3.8059	3.0280	2.6093
H11	2.1262	2.7338	1.1066	4.0862	2.1935	4.3460	3.5071	2.5068	3.1653	1.7940		4.5991	4.8111	2.5063	2.4955	5.4277	3.9153	4.3116	4.3602	3.7407	3.8275
H12	2.6090	2.1478	4.0081	1.1005	4.8371	2.1806	4.7082	3.0728	2.5063	4.2791	4.5991		1.7848	4.9394	5.8654	2.5089	2.5274	3.0936	5.5626	3.7903	5.0410
H13	3.3630	2.1616	4.5756	1.1015	5.7629	2.1950	5.9976	2.5226	2.4955	4.7823	4.8111	1.7848		5.8654	6.6776	2.5802	3.0826	2.5174	6.9484	5.2426	6.2615
H14	2.6090	4.0081	2.1478	4.8371	1.1005	4.7082	2.1806	4.2791	4.5991	3.0728	2.5063	4.9394	5.8654		1.7848	5.5626	3.7903	5.0410	2.5089	2.5274	3.0936
H15	3.3630	4.5756	2.1616	5.7629	1.1015	5.9976	2.1950	4.7823	4.8111	2.5226	2.4955	5.8654	6.6776	1.7848		6.9484	5.2426	6.2615	2.5802	3.0826	2.5174
H16	3.8408	3.4980	5.2250	2.1979	5.9226	1.0997	6.1691	3.8059	4.3602	5.8856	5.4277	2.5089	2.5802	5.5626	6.9484		1.7949	1.7871	6.8402	5.3059	6.8222
H17	2.4524	2.7071	3.7104	2.1601	4.2378	1.0970	4.6628	3.0280	3.7407	4.5496	3.9153	2.5274	3.0826	3.7903	5.2426	1.7949		1.7850	5.3059	3.9513	5.4262
H18	3.3482	2.8241	4.4472	2.1873	5.3828	1.1016	6.0481	2.6093	3.8275	5.1531	4.3116	3.0936	2.5174	5.0410	6.2615	1.7871	1.7850		6.8222	5.4262	6.6670
H19	3.8408	5.2250	3.4980	5.9226	2.1979	6.1691	1.0997	5.8856	5.4277	3.8059	4.3602	5.5626	6.9484	2.5089	2.5802	6.8402	5.3059	6.8222		1.7949	1.7871
H20	2.4524	3.7104	2.7071	4.2378	2.1601	4.6628	1.0970	4.5496	3.9153	3.0280	3.7407	3.7903	5.2426	2.5274	3.0826	5.3059	3.9513	5.4262	1.7949		1.7850
H21	3.3482	4.4472	2.8241	5.3828	2.1873	6.0481	1.1016	5.1531	4.3116	2.6093	3.8275	5.0410	6.2615	3.0936	2.5174	6.8222	5.4262	6.6670	1.7871	1.7850

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	106.199	O1	C2	H8	110.612
O1	C2	H9	110.589	O1	C3	C5	106.199
O1	C3	H10	110.612	O1	C3	H11	110.589
C2	O1	C3	112.167	C2	C4	C6	110.732
C2	C4	H12	107.959	C2	C4	H13	108.967
C3	C5	C7	110.732	C3	C5	H14	107.959
C3	C5	H15	108.967	C4	C2	H8	110.052
C4	C2	H9	111.163	C4	C6	H16	111.275
C4	C6	H17	108.480	C4	C6	H18	110.326
C5	C3	H10	110.052	C5	C3	H11	111.163
C5	C7	H19	111.275	C5	C7	H20	108.480
C5	C7	H21	110.326	C6	C4	H12	109.866
C6	C4	H13	110.937	C7	C5	H14	109.866
C7	C5	H15	110.937	H8	C2	H9	108.238
H10	C3	H11	108.238	H12	C4	H13	108.295
H14	C5	H15	108.295	H16	C6	H17	109.594
H16	C6	H18	108.557	H17	C6	H18	108.568
H19	C7	H20	109.594	H19	C7	H21	108.557
H20	C7	H21	108.568

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.466
2	C	-0.123
3	C	-0.123
4	C	-0.426
5	C	-0.426
6	C	-0.573
7	C	-0.573
8	H	0.177
9	H	0.180
10	H	0.177
11	H	0.180
12	H	0.211
13	H	0.192
14	H	0.211
15	H	0.192
16	H	0.189
17	H	0.220
18	H	0.185
19	H	0.189
20	H	0.220
21	H	0.185

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	1.203	1.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.590	0.499	0.000
y	0.499	-43.964	0.000
z	0.000	0.000	-45.082

Traceless
	x	y	z
x	-2.066	0.499	0.000
y	0.499	1.872	0.000
z	0.000	0.000	0.194

Polar
3z²-r²	0.389
x²-y²	-2.625
xy	0.499
xz	0.000
yz	0.000

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

	x	y	z
x	9.172	-0.543	0.000
y	-0.543	11.635	0.000
z	0.000	0.000	9.324

<r²> (average value of r²) Å²

<r²>	340.592
(<r²>)^1/2	18.455

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

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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