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 MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-311.461150
Energy at 298.15K	-311.476749
HF Energy	-310.251852
Nuclear repulsion energy	315.858156

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3024	24.66
2	A₁	3121	2948	32.54
3	A₁	3105	2933	7.73
4	A₁	3026	2858	65.93
5	A₁	1564	1478	1.36
6	A₁	1538	1453	5.21
7	A₁	1522	1437	0.36
8	A₁	1472	1390	0.81
9	A₁	1433	1353	2.36
10	A₁	1347	1273	2.02
11	A₁	1194	1127	1.88
12	A₁	1095	1034	5.80
13	A₁	1034	976	14.94
14	A₁	938	886	8.04
15	A₁	440	416	0.42
16	A₁	322	304	0.18
17	A₁	104	98	0.18
18	A₂	3198	3021	0.00
19	A₂	3174	2997	0.00
20	A₂	3068	2897	0.00
21	A₂	1533	1448	0.00
22	A₂	1330	1256	0.00
23	A₂	1281	1210	0.00
24	A₂	1195	1129	0.00
25	A₂	904	854	0.00
26	A₂	773	730	0.00
27	A₂	242	229	0.00
28	A₂	139	131	0.00
29	A₂	74	69	0.00
30	B₁	3198	3021	64.67
31	B₁	3174	2997	6.26
32	B₁	3064	2894	82.64
33	B₁	1533	1448	12.76
34	B₁	1333	1259	0.61
35	B₁	1291	1219	3.40
36	B₁	1219	1151	3.44
37	B₁	918	867	2.80
38	B₁	775	732	3.70
39	B₁	246	233	0.36
40	B₁	165	155	4.76
41	B₁	57	54	0.18
42	B₂	3202	3024	12.40
43	B₂	3121	2948	2.14
44	B₂	3105	2933	26.24
45	B₂	3018	2850	11.65
46	B₂	1546	1460	10.18
47	B₂	1536	1450	0.11
48	B₂	1521	1436	1.06
49	B₂	1432	1353	3.97
50	B₂	1420	1341	37.49
51	B₂	1333	1259	11.64
52	B₂	1192	1126	212.67
53	B₂	1145	1081	3.23
54	B₂	1080	1020	0.20
55	B₂	916	865	1.94
56	B₂	517	488	5.14
57	B₂	249	235	0.82

Unscaled Zero Point Vibrational Energy (zpe) 43334.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 40929.0 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 MP2/6-31G(2df,p)

A	B	C
0.45021	0.02686	0.02609

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.406
C2	0.000	1.167	-0.385
C3	0.000	-1.167	-0.385
C4	0.000	2.370	0.537
C5	0.000	-2.370	0.537
C6	0.000	3.680	-0.246
C7	0.000	-3.680	-0.246
H8	0.885	1.186	-1.040
H9	-0.885	1.186	-1.040
H10	-0.885	-1.186	-1.040
H11	0.885	-1.186	-1.040
H12	0.878	2.310	1.184
H13	-0.878	2.310	1.184
H14	-0.878	-2.310	1.184
H15	0.878	-2.310	1.184
H16	0.000	4.540	0.425
H17	-0.882	3.757	-0.885
H18	0.882	3.757	-0.885
H19	0.000	-4.540	0.425
H20	0.882	-3.757	-0.885
H21	-0.882	-3.757	-0.885

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		1.4098	1.4098	2.3737	2.3737	3.7375	3.7375	2.0690	2.0690	2.0690	2.0690	2.5903	2.5903	2.5903	2.5903	4.5402	4.0692	4.0692	4.5402	4.0692	4.0692
C2	1.4098		2.3337	1.5159	3.6552	2.5173	4.8491	1.1010	1.1010	2.5979	2.5979	2.1304	2.1304	3.9138	3.9138	3.4693	2.7814	2.7814	5.7642	5.0270	5.0270
C3	1.4098	2.3337		3.6552	1.5159	4.8491	2.5173	2.5979	2.5979	1.1010	1.1010	3.9138	3.9138	2.1304	2.1304	5.7642	5.0270	5.0270	3.4693	2.7814	2.7814
C4	2.3737	1.5159	3.6552		4.7403	1.5259	6.1008	2.1610	2.1610	3.9895	3.9895	1.0924	1.0924	4.8051	4.8051	2.1729	2.1729	2.1729	6.9112	6.3513	6.3513
C5	2.3737	3.6552	1.5159	4.7403		6.1008	1.5259	3.9895	3.9895	2.1610	2.1610	4.8051	4.8051	1.0924	1.0924	6.9112	6.3513	6.3513	2.1729	2.1729	2.1729
C6	3.7375	2.5173	4.8491	1.5259	6.1008		7.3606	2.7630	2.7630	5.0098	5.0098	2.1663	2.1663	6.2203	6.2203	1.0904	1.0919	1.0919	8.2478	7.5166	7.5166
C7	3.7375	4.8491	2.5173	6.1008	1.5259	7.3606		5.0098	5.0098	2.7630	2.7630	6.2203	6.2203	2.1663	2.1663	8.2478	7.5166	7.5166	1.0904	1.0919	1.0919
H8	2.0690	1.1010	2.5979	2.1610	3.9895	2.7630	5.0098		1.7708	2.9605	2.3726	2.4909	3.0519	4.5026	4.1429	3.7653	3.1234	2.5753	5.9767	4.9457	5.2519
H9	2.0690	1.1010	2.5979	2.1610	3.9895	2.7630	5.0098	1.7708		2.3726	2.9605	3.0519	2.4909	4.1429	4.5026	3.7653	2.5753	3.1234	5.9767	5.2519	4.9457
H10	2.0690	2.5979	1.1010	3.9895	2.1610	5.0098	2.7630	2.9605	2.3726		1.7708	4.5026	4.1429	2.4909	3.0519	5.9767	4.9457	5.2519	3.7653	3.1234	2.5753
H11	2.0690	2.5979	1.1010	3.9895	2.1610	5.0098	2.7630	2.3726	2.9605	1.7708		4.1429	4.5026	3.0519	2.4909	5.9767	5.2519	4.9457	3.7653	2.5753	3.1234
H12	2.5903	2.1304	3.9138	1.0924	4.8051	2.1663	6.2203	2.4909	3.0519	4.5026	4.1429		1.7561	4.9416	4.6190	2.5145	3.0775	2.5246	6.9473	6.4094	6.6467
H13	2.5903	2.1304	3.9138	1.0924	4.8051	2.1663	6.2203	3.0519	2.4909	4.1429	4.5026	1.7561		4.6190	4.9416	2.5145	2.5246	3.0775	6.9473	6.6467	6.4094
H14	2.5903	3.9138	2.1304	4.8051	1.0924	6.2203	2.1663	4.5026	4.1429	2.4909	3.0519	4.9416	4.6190		1.7561	6.9473	6.4094	6.6467	2.5145	3.0775	2.5246
H15	2.5903	3.9138	2.1304	4.8051	1.0924	6.2203	2.1663	4.1429	4.5026	3.0519	2.4909	4.6190	4.9416	1.7561		6.9473	6.6467	6.4094	2.5145	2.5246	3.0775
H16	4.5402	3.4693	5.7642	2.1729	6.9112	1.0904	8.2478	3.7653	3.7653	5.9767	5.9767	2.5145	2.5145	6.9473	6.9473		1.7625	1.7625	9.0803	8.4460	8.4460
H17	4.0692	2.7814	5.0270	2.1729	6.3513	1.0919	7.5166	3.1234	2.5753	4.9457	5.2519	3.0775	2.5246	6.4094	6.6467	1.7625		1.7638	8.4460	7.7182	7.5139
H18	4.0692	2.7814	5.0270	2.1729	6.3513	1.0919	7.5166	2.5753	3.1234	5.2519	4.9457	2.5246	3.0775	6.6467	6.4094	1.7625	1.7638		8.4460	7.5139	7.7182
H19	4.5402	5.7642	3.4693	6.9112	2.1729	8.2478	1.0904	5.9767	5.9767	3.7653	3.7653	6.9473	6.9473	2.5145	2.5145	9.0803	8.4460	8.4460		1.7625	1.7625
H20	4.0692	5.0270	2.7814	6.3513	2.1729	7.5166	1.0919	4.9457	5.2519	3.1234	2.5753	6.4094	6.6467	3.0775	2.5246	8.4460	7.7182	7.5139	1.7625		1.7638
H21	4.0692	5.0270	2.7814	6.3513	2.1729	7.5166	1.0919	5.2519	4.9457	2.5753	3.1234	6.6467	6.4094	2.5246	3.0775	8.4460	7.5139	7.7182	1.7625	1.7638

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	108.396	O1	C2	H8	110.372
O1	C2	H9	110.372	O1	C3	C5	108.396
O1	C3	H10	110.372	O1	C3	H11	110.372
C2	O1	C3	111.712	C2	C4	C6	111.701
C2	C4	H12	108.434	C2	C4	H13	108.434
C3	C5	C7	111.701	C3	C5	H14	108.434
C3	C5	H15	108.434	C4	C2	H8	110.325
C4	C2	H9	110.325	C4	C6	H16	111.214
C4	C6	H17	111.124	C4	C6	H18	111.124
C5	C3	H10	110.325	C5	C3	H11	110.325
C5	C7	H19	111.214	C5	C7	H20	111.124
C5	C7	H21	111.124	C6	C4	H12	110.567
C6	C4	H13	110.567	C7	C5	H14	110.567
C7	C5	H15	110.567	H8	C2	H9	107.056
H10	C3	H11	107.056	H12	C4	H13	106.984
H14	C5	H15	106.984	H16	C6	H17	107.735
H16	C6	H18	107.735	H17	C6	H18	107.742
H19	C7	H20	107.735	H19	C7	H21	107.735
H20	C7	H21	107.742

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-311.463605
Energy at 298.15K	-311.479448
HF Energy	-310.251841
Nuclear repulsion energy	327.380698

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3041	2.80
2	A	3196	3019	32.53
3	A	3166	2990	7.51
4	A	3112	2939	3.37
5	A	3109	2936	4.02
6	A	3074	2903	1.49
7	A	3029	2861	75.39
8	A	1560	1474	2.75
9	A	1540	1455	3.88
10	A	1525	1441	6.04
11	A	1505	1421	0.86
12	A	1466	1385	3.78
13	A	1426	1347	1.47
14	A	1390	1313	0.24
15	A	1329	1255	2.68
16	A	1283	1212	0.10
17	A	1198	1131	5.35
18	A	1162	1098	10.21
19	A	1111	1050	6.19
20	A	969	915	4.52
21	A	932	880	7.53
22	A	926	875	0.00
23	A	763	720	0.20
24	A	487	460	0.07
25	A	341	322	0.38
26	A	278	263	0.63
27	A	165	156	0.05
28	A	120	113	0.01
29	A	48	45	0.00
30	B	3220	3041	26.06
31	B	3196	3019	16.51
32	B	3166	2990	16.97
33	B	3112	2939	56.99
34	B	3109	2936	23.86
35	B	3070	2899	75.52
36	B	3022	2854	9.84
37	B	1540	1454	0.11
38	B	1539	1453	11.47
39	B	1525	1440	6.60
40	B	1505	1421	4.12
41	B	1429	1350	14.29
42	B	1409	1331	30.33
43	B	1384	1307	17.34
44	B	1320	1247	2.19
45	B	1294	1222	5.92
46	B	1205	1139	43.87
47	B	1191	1125	114.44
48	B	1128	1066	13.07
49	B	1043	985	30.78
50	B	946	893	0.92
51	B	907	857	0.46
52	B	794	750	3.28
53	B	501	473	1.16
54	B	326	308	0.75
55	B	237	223	3.05
56	B	172	162	3.52
57	B	80	75	1.16

Unscaled Zero Point Vibrational Energy (zpe) 43398.0 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 40989.4 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 MP2/6-31G(2df,p)

A	B	C
0.17811	0.03820	0.03637

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.105
C2	0.030	1.169	0.895
C3	-0.030	-1.169	0.895
C4	0.000	2.364	-0.039
C5	0.000	-2.364	-0.039
C6	-1.275	2.398	-0.877
C7	1.275	-2.398	-0.877
H8	-0.839	1.191	1.571
H9	0.934	1.181	1.521
H10	0.839	-1.191	1.571
H11	-0.934	-1.181	1.521
H12	0.878	2.315	-0.688
H13	0.092	3.275	0.559
H14	-0.878	-2.315	-0.688
H15	-0.092	-3.275	0.559
H16	-1.278	3.247	-1.562
H17	-1.366	1.482	-1.459
H18	-2.156	2.479	-0.237
H19	1.278	-3.247	-1.562
H20	1.366	-1.482	-1.459
H21	2.156	-2.479	-0.237

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		1.4111	1.4111	2.3684	2.3684	2.8877	2.8877	2.0671	2.0665	2.0671	2.0665	2.5993	3.3076	2.5993	3.3076	3.8669	2.5514	3.3035	3.8669	2.5514	3.3035
C2	1.4111		2.3388	1.5166	3.6544	2.5196	4.1728	1.1012	1.0999	2.5855	2.6156	2.1300	2.1334	3.9324	4.4583	3.4728	2.7543	2.7881	5.2051	3.7890	4.3719
C3	1.4111	2.3388		3.6544	1.5166	4.1728	2.5196	2.5855	2.6156	1.1012	1.0999	3.9324	4.4583	2.1300	2.1334	5.2051	3.7890	4.3719	3.4728	2.7543	2.7881
C4	2.3684	1.5166	3.6544		4.7280	1.5256	5.0005	2.1611	2.1689	3.9921	3.9836	1.0930	1.0936	4.8043	5.6714	2.1753	2.1589	2.1682	5.9528	4.3218	5.3054
C5	2.3684	3.6544	1.5166	4.7280		5.0005	1.5256	3.9921	3.9836	2.1611	2.1689	4.8043	5.6714	1.0930	1.0936	5.9528	4.3218	5.3054	2.1753	2.1589	2.1682
C6	2.8877	2.5196	4.1728	1.5256	5.0005		5.4317	2.7632	3.4793	4.8315	4.3210	2.1623	2.1673	4.7331	5.9704	1.0908	1.0893	1.0923	6.2332	4.7298	5.9975
C7	2.8877	4.1728	2.5196	5.0005	1.5256	5.4317		4.8315	4.3210	2.7632	3.4793	4.7331	5.9704	2.1623	2.1673	6.2332	4.7298	5.9975	1.0908	1.0893	1.0923
H8	2.0671	1.1012	2.5855	2.1611	3.9921	2.7632	4.8315		1.7738	2.9149	2.3746	3.0516	2.4962	4.1709	4.6402	3.7722	3.0892	2.5806	5.8305	4.6037	5.0710
H9	2.0665	1.0999	2.6156	2.1689	3.9836	3.4793	4.3210	1.7738		2.3746	3.0106	2.4834	2.4534	4.5141	4.6722	4.3199	3.7762	3.7844	5.4059	4.0198	4.2402
H10	2.0671	2.5855	1.1012	3.9921	2.1611	4.8315	2.7632	2.9149	2.3746		1.7738	4.1709	4.6402	3.0516	2.4962	5.8305	4.6037	5.0710	3.7722	3.0892	2.5806
H11	2.0665	2.6156	1.0999	3.9836	2.1689	4.3210	3.4793	2.3746	3.0106	1.7738		4.5141	4.6722	2.4834	2.4534	5.4059	4.0198	4.2402	4.3199	3.7762	3.7844
H12	2.5993	2.1300	3.9324	1.0930	4.8043	2.1623	4.7331	3.0516	2.4834	4.1709	4.5141		1.7596	4.9508	5.8085	2.5060	2.5144	3.0717	5.6439	3.9050	4.9820
H13	3.3076	2.1334	4.4583	1.0936	5.6714	2.1673	5.9704	2.4962	2.4534	4.6402	4.6722	1.7596		5.8085	6.5525	2.5249	3.0681	2.5138	6.9600	5.3226	6.1651
H14	2.5993	3.9324	2.1300	4.8043	1.0930	4.7331	2.1623	4.1709	4.5141	3.0516	2.4834	4.9508	5.8085		1.7596	5.6439	3.9050	4.9820	2.5060	2.5144	3.0717
H15	3.3076	4.4583	2.1334	5.6714	1.0936	5.9704	2.1673	4.6402	4.6722	2.4962	2.4534	5.8085	6.5525	1.7596		6.9600	5.3226	6.1651	2.5249	3.0681	2.5138
H16	3.8669	3.4728	5.2051	2.1753	5.9528	1.0908	6.2332	3.7722	4.3199	5.8305	5.4059	2.5060	2.5249	5.6439	6.9600		1.7698	1.7652	6.9788	5.4192	6.8074
H17	2.5514	2.7543	3.7890	2.1589	4.3218	1.0893	4.7298	3.0892	3.7762	4.6037	4.0198	2.5144	3.0681	3.9050	5.3226	1.7698		1.7644	5.4192	4.0316	5.4402
H18	3.3035	2.7881	4.3719	2.1682	5.3054	1.0923	5.9975	2.5806	3.7844	5.0710	4.2402	3.0717	2.5138	4.9820	6.1651	1.7652	1.7644		6.8074	5.4402	6.5716
H19	3.8669	5.2051	3.4728	5.9528	2.1753	6.2332	1.0908	5.8305	5.4059	3.7722	4.3199	5.6439	6.9600	2.5060	2.5249	6.9788	5.4192	6.8074		1.7698	1.7652
H20	2.5514	3.7890	2.7543	4.3218	2.1589	4.7298	1.0893	4.6037	4.0198	3.0892	3.7762	3.9050	5.3226	2.5144	3.0681	5.4192	4.0316	5.4402	1.7698		1.7644
H21	3.3035	4.3719	2.7881	5.3054	2.1682	5.9975	1.0923	5.0710	4.2402	2.5806	3.7844	4.9820	6.1651	3.0717	2.5138	6.8074	5.4402	6.5716	1.7652	1.7644

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	107.931	O1	C2	H8	110.124
O1	C2	H9	110.155	O1	C3	C5	107.931
O1	C3	H10	110.124	O1	C3	H11	110.155
C2	O1	C3	111.933	C2	C4	C6	111.830
C2	C4	H12	108.319	C2	C4	H13	108.547
C3	C5	C7	111.830	C3	C5	H14	108.319
C3	C5	H15	108.547	C4	C2	H8	110.274
C4	C2	H9	110.974	C4	C6	H16	111.401
C4	C6	H17	110.184	C4	C6	H18	110.740
C5	C3	H10	110.274	C5	C3	H11	110.974
C5	C7	H19	111.401	C5	C7	H20	110.184
C5	C7	H21	110.740	C6	C4	H12	110.231
C6	C4	H13	110.595	C7	C5	H14	110.231
C7	C5	H15	110.595	H8	C2	H9	107.394
H10	C3	H11	107.394	H12	C4	H13	107.171
H14	C5	H15	107.171	H16	C6	H17	108.544
H16	C6	H18	107.912	H17	C6	H18	107.950
H19	C7	H20	108.544	H19	C7	H21	107.912
H20	C7	H21	107.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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