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 MP2/STO-3G

	hartrees
Energy at 0K	-306.812261
Energy at 298.15K	-306.827517
HF Energy	-306.455026
Nuclear repulsion energy	308.271614

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3554	3098	4.38
2	A₁	3412	2975	6.92
3	A₁	3373	2941	1.88
4	A₁	3317	2892	21.66
5	A₁	1746	1522	0.07
6	A₁	1740	1517	1.42
7	A₁	1714	1495	0.02
8	A₁	1626	1417	0.10
9	A₁	1608	1402	0.80
10	A₁	1487	1297	2.82
11	A₁	1287	1122	0.00
12	A₁	1179	1028	0.25
13	A₁	1116	973	2.68
14	A₁	1029	898	1.93
15	A₁	482	420	0.03
16	A₁	328	286	0.00
17	A₁	111	97	0.11
18	A₂	3553	3098	0.00
19	A₂	3525	3073	0.00
20	A₂	3425	2986	0.00
21	A₂	1737	1514	0.00
22	A₂	1453	1267	0.00
23	A₂	1398	1219	0.00
24	A₂	1268	1106	0.00
25	A₂	990	863	0.00
26	A₂	825	719	0.00
27	A₂	240	209	0.00
28	A₂	136	118	0.00
29	A₂	77	67	0.00
30	B₁	3553	3098	9.66
31	B₁	3525	3073	5.11
32	B₁	3421	2983	33.46
33	B₁	1737	1514	3.29
34	B₁	1453	1267	0.01
35	B₁	1397	1218	2.28
36	B₁	1283	1118	7.48
37	B₁	1003	874	3.27
38	B₁	829	723	2.70
39	B₁	239	209	0.09
40	B₁	153	133	4.17
41	B₁	56	49	0.02
42	B₂	3554	3098	1.56
43	B₂	3412	2975	0.11
44	B₂	3373	2941	4.91
45	B₂	3319	2894	5.92
46	B₂	1745	1521	1.16
47	B₂	1736	1514	2.74
48	B₂	1713	1494	1.23
49	B₂	1624	1416	4.02
50	B₂	1580	1377	14.44
51	B₂	1458	1272	80.48
52	B₂	1279	1115	13.62
53	B₂	1231	1073	1.32
54	B₂	1165	1016	0.01
55	B₂	996	868	2.17
56	B₂	515	449	1.20
57	B₂	262	228	0.61

Unscaled Zero Point Vibrational Energy (zpe) 47671.6 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 41564.9 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 MP2/STO-3G

A	B	C
0.42208	0.02560	0.02482

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.495
C2	0.000	1.178	-0.373
C3	0.000	-1.178	-0.373
C4	0.000	2.449	0.540
C5	0.000	-2.449	0.540
C6	0.000	3.764	-0.297
C7	0.000	-3.764	-0.297
H8	0.897	1.192	-1.037
H9	-0.897	1.192	-1.037
H10	-0.897	-1.192	-1.037
H11	0.897	-1.192	-1.037
H12	0.892	2.421	1.194
H13	-0.892	2.421	1.194
H14	-0.892	-2.421	1.194
H15	0.892	-2.421	1.194
H16	0.000	4.646	0.366
H17	-0.894	3.817	-0.942
H18	0.894	3.817	-0.942
H19	0.000	-4.646	0.366
H20	0.894	-3.817	-0.942
H21	-0.894	-3.817	-0.942

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		1.4636	1.4636	2.4498	2.4498	3.8466	3.8466	2.1390	2.1390	2.1390	2.1390	2.6729	2.6729	2.6729	2.6729	4.6479	4.1753	4.1753	4.6479	4.1753	4.1753
C2	1.4636		2.3569	1.5650	3.7410	2.5868	4.9431	1.1167	1.1167	2.6204	2.6204	2.1896	2.1896	4.0256	4.0256	3.5455	2.8433	2.8433	5.8712	5.1065	5.1065
C3	1.4636	2.3569		3.7410	1.5650	4.9431	2.5868	2.6204	2.6204	1.1167	1.1167	4.0256	4.0256	2.1896	2.1896	5.8712	5.1065	5.1065	3.5455	2.8433	2.8433
C4	2.4498	1.5650	3.7410		4.8987	1.5589	6.2697	2.2081	2.2081	4.0688	4.0688	1.1062	1.1062	4.9941	4.9941	2.2037	2.2061	2.2061	7.0976	6.5010	6.5010
C5	2.4498	3.7410	1.5650	4.8987		6.2697	1.5589	4.0688	4.0688	2.2081	2.2081	4.9941	4.9941	1.1062	1.1062	7.0976	6.5010	6.5010	2.2037	2.2061	2.2061
C6	3.8466	2.5868	4.9431	1.5589	6.2697		7.5282	2.8228	2.8228	5.0909	5.0909	2.1964	2.1964	6.4244	6.4244	1.1034	1.1036	1.1036	8.4363	7.6607	7.6607
C7	3.8466	4.9431	2.5868	6.2697	1.5589	7.5282		5.0909	5.0909	2.8228	2.8228	6.4244	6.4244	2.1964	2.1964	8.4363	7.6607	7.6607	1.1034	1.1036	1.1036
H8	2.1390	1.1167	2.6204	2.2081	4.0688	2.8228	5.0909		1.7945	2.9841	2.3842	2.5477	3.1131	4.6081	4.2467	3.8347	3.1791	2.6265	6.0712	5.0099	5.3205
H9	2.1390	1.1167	2.6204	2.2081	4.0688	2.8228	5.0909	1.7945		2.3842	2.9841	3.1131	2.5477	4.2467	4.6081	3.8347	2.6265	3.1791	6.0712	5.3205	5.0099
H10	2.1390	2.6204	1.1167	4.0688	2.2081	5.0909	2.8228	2.9841	2.3842		1.7945	4.6081	4.2467	2.5477	3.1131	6.0712	5.0099	5.3205	3.8347	3.1791	2.6265
H11	2.1390	2.6204	1.1167	4.0688	2.2081	5.0909	2.8228	2.3842	2.9841	1.7945		4.2467	4.6081	3.1131	2.5477	6.0712	5.3205	5.0099	3.8347	2.6265	3.1791
H12	2.6729	2.1896	4.0256	1.1062	4.9941	2.1964	6.4244	2.5477	3.1131	4.6081	4.2467		1.7836	5.1597	4.8416	2.5365	3.1148	2.5521	7.1710	6.5934	6.8309
H13	2.6729	2.1896	4.0256	1.1062	4.9941	2.1964	6.4244	3.1131	2.5477	4.2467	4.6081	1.7836		4.8416	5.1597	2.5365	2.5521	3.1148	7.1710	6.8309	6.5934
H14	2.6729	4.0256	2.1896	4.9941	1.1062	6.4244	2.1964	4.6081	4.2467	2.5477	3.1131	5.1597	4.8416		1.7836	7.1710	6.5934	6.8309	2.5365	3.1148	2.5521
H15	2.6729	4.0256	2.1896	4.9941	1.1062	6.4244	2.1964	4.2467	4.6081	3.1131	2.5477	4.8416	5.1597	1.7836		7.1710	6.8309	6.5934	2.5365	2.5521	3.1148
H16	4.6479	3.5455	5.8712	2.2037	7.0976	1.1034	8.4363	3.8347	3.8347	6.0712	6.0712	2.5365	2.5365	7.1710	7.1710		1.7882	1.7882	9.2923	8.6100	8.6100
H17	4.1753	2.8433	5.1065	2.2061	6.5010	1.1036	7.6607	3.1791	2.6265	5.0099	5.3205	3.1148	2.5521	6.5934	6.8309	1.7882		1.7879	8.6100	7.8403	7.6337
H18	4.1753	2.8433	5.1065	2.2061	6.5010	1.1036	7.6607	2.6265	3.1791	5.3205	5.0099	2.5521	3.1148	6.8309	6.5934	1.7882	1.7879		8.6100	7.6337	7.8403
H19	4.6479	5.8712	3.5455	7.0976	2.2037	8.4363	1.1034	6.0712	6.0712	3.8347	3.8347	7.1710	7.1710	2.5365	2.5365	9.2923	8.6100	8.6100		1.7882	1.7882
H20	4.1753	5.1065	2.8433	6.5010	2.2061	7.6607	1.1036	5.0099	5.3205	3.1791	2.6265	6.5934	6.8309	3.1148	2.5521	8.6100	7.8403	7.6337	1.7882		1.7879
H21	4.1753	5.1065	2.8433	6.5010	2.2061	7.6607	1.1036	5.3205	5.0099	2.6265	3.1791	6.8309	6.5934	2.5521	3.1148	8.6100	7.6337	7.8403	1.7882	1.7879

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	107.930	O1	C2	H8	111.275
O1	C2	H9	111.275	O1	C3	C5	107.930
O1	C3	H10	111.275	O1	C3	H11	111.275
C2	O1	C3	107.257	C2	C4	C6	111.802
C2	C4	H12	108.902	C2	C4	H13	108.902
C3	C5	C7	111.802	C3	C5	H14	108.902
C3	C5	H15	108.902	C4	C2	H8	109.717
C4	C2	H9	109.717	C4	C6	H16	110.568
C4	C6	H17	110.752	C4	C6	H18	110.752
C5	C3	H10	109.717	C5	C3	H11	109.717
C5	C7	H19	110.568	C5	C7	H20	110.752
C5	C7	H21	110.752	C6	C4	H12	109.839
C6	C4	H13	109.839	C7	C5	H14	109.839
C7	C5	H15	109.839	H8	C2	H9	106.923
H10	C3	H11	106.923	H12	C4	H13	107.450
H14	C5	H15	107.450	H16	C6	H17	108.236
H16	C6	H18	108.236	H17	C6	H18	108.204
H19	C7	H20	108.236	H19	C7	H21	108.236
H20	C7	H21	108.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-306.812215
Energy at 298.15K	-306.827598
HF Energy	-306.454943
Nuclear repulsion energy	318.502192

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3560	3104	0.73
2	A	3553	3098	4.29
3	A	3521	3070	2.77
4	A	3425	2986	0.01
5	A	3407	2970	0.17
6	A	3375	2943	1.31
7	A	3316	2891	22.73
8	A	1743	1520	0.48
9	A	1737	1515	0.01
10	A	1732	1510	2.64
11	A	1706	1488	0.01
12	A	1622	1414	0.05
13	A	1594	1390	1.16
14	A	1546	1348	8.89
15	A	1445	1260	0.75
16	A	1383	1206	0.01
17	A	1294	1128	2.64
18	A	1246	1086	1.35
19	A	1197	1044	0.90
20	A	1061	925	0.49
21	A	1019	889	2.32
22	A	996	868	0.00
23	A	831	725	0.76
24	A	515	449	0.00
25	A	347	302	0.15
26	A	261	227	0.15
27	A	166	145	0.05
28	A	110	96	0.02
29	A	51	44	0.00
30	B	3560	3104	4.71
31	B	3553	3098	3.92
32	B	3521	3070	3.14
33	B	3421	2983	38.37
34	B	3407	2970	3.88
35	B	3375	2943	5.31
36	B	3318	2893	5.90
37	B	1742	1519	0.58
38	B	1733	1511	1.13
39	B	1729	1508	6.62
40	B	1706	1488	0.21
41	B	1621	1413	0.87
42	B	1560	1360	10.72
43	B	1527	1332	86.12
44	B	1435	1252	1.51
45	B	1378	1202	5.54
46	B	1289	1124	5.29
47	B	1270	1108	5.59
48	B	1218	1062	9.80
49	B	1132	987	5.88
50	B	1031	899	1.76
51	B	966	842	0.53
52	B	862	752	2.63
53	B	508	443	0.49
54	B	320	279	0.49
55	B	209	182	0.51
56	B	151	132	4.13
57	B	79	69	0.68

Unscaled Zero Point Vibrational Energy (zpe) 47688.9 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 41580.0 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/STO-3G

A	B	C
0.17691	0.03532	0.03364

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.035
C2	0.003	1.178	0.903
C3	-0.003	-1.178	0.903
C4	0.000	2.452	-0.008
C5	0.000	-2.452	-0.008
C6	-1.284	2.544	-0.886
C7	1.284	-2.544	-0.886
H8	-0.892	1.191	1.571
H9	0.904	1.191	1.563
H10	0.892	-1.191	1.571
H11	-0.904	-1.191	1.563
H12	0.894	2.428	-0.658
H13	0.081	3.347	0.638
H14	-0.894	-2.428	-0.658
H15	-0.081	-3.347	0.638
H16	-1.247	3.434	-1.537
H17	-1.378	1.648	-1.522
H18	-2.185	2.615	-0.253
H19	1.247	-3.434	-1.537
H20	1.378	-1.648	-1.522
H21	2.185	-2.615	-0.253

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		1.4632	1.4632	2.4526	2.4526	2.9951	2.9951	2.1382	2.1374	2.1382	2.1374	2.6785	3.4019	2.6785	3.4019	3.9775	2.6533	3.4203	3.9775	2.6533	3.4203
C2	1.4632		2.3569	1.5656	3.7430	2.5923	4.3241	1.1168	1.1169	2.6173	2.6217	2.1890	2.1861	4.0305	4.5340	3.5500	2.8294	2.8614	5.3643	3.9697	4.5266
C3	1.4632	2.3569		3.7430	1.5656	4.3241	2.5923	2.6173	2.6217	1.1168	1.1169	4.0305	4.5340	2.1890	2.1861	5.3643	3.9697	4.5266	3.5500	2.8294	2.8614
C4	2.4526	1.5656	3.7430		4.9044	1.5583	5.2330	2.2087	2.2074	4.0694	4.0691	1.1063	1.1067	5.0036	5.8357	2.2041	2.1994	2.2048	6.2083	4.5830	5.5241
C5	2.4526	3.7430	1.5656	4.9044		5.2330	1.5583	4.0694	4.0691	2.2087	2.2074	5.0036	5.8357	1.1063	1.1067	6.2083	4.5830	5.5241	2.2041	2.1994	2.2048
C6	2.9951	2.5923	4.3241	1.5583	5.2330		5.6999	2.8322	3.5513	4.9721	4.4825	2.1935	2.1977	4.9924	6.2031	1.1034	1.1030	1.1035	6.5247	5.0067	6.2497
C7	2.9951	4.3241	2.5923	5.2330	1.5583	5.6999		4.9721	4.4825	2.8322	3.5513	4.9924	6.2031	2.1935	2.1977	6.5247	5.0067	6.2497	1.1034	1.1030	1.1035
H8	2.1382	1.1168	2.6173	2.2087	4.0694	2.8322	4.9721		1.7957	2.9755	2.3822	3.1128	2.5426	4.2501	4.7033	3.8496	3.1643	2.6511	5.9687	4.7726	5.2231
H9	2.1374	1.1169	2.6217	2.2074	4.0691	3.5513	4.4825	1.7957		2.3822	2.9909	2.5417	2.4858	4.6111	4.7350	4.3891	3.8638	3.8556	5.5785	4.2192	4.4076
H10	2.1382	2.6173	1.1168	4.0694	2.2087	4.9721	2.8322	2.9755	2.3822		1.7957	4.2501	4.7033	3.1128	2.5426	5.9687	4.7726	5.2231	3.8496	3.1643	2.6511
H11	2.1374	2.6217	1.1169	4.0691	2.2074	4.4825	3.5513	2.3822	2.9909	1.7957		4.6111	4.7350	2.5417	2.4858	5.5785	4.2192	4.4076	4.3891	3.8638	3.8556
H12	2.6785	2.1890	4.0305	1.1063	5.0036	2.1935	4.9924	3.1128	2.5417	4.2501	4.6111		1.7856	5.1744	5.9983	2.5241	2.5527	3.1119	5.9378	4.1943	5.2214
H13	3.4019	2.1861	4.5340	1.1067	5.8357	2.1977	6.2031	2.5426	2.4858	4.7033	4.7350	1.7856		5.9983	6.6961	2.5500	3.1113	2.5423	7.2165	5.5948	6.3855
H14	2.6785	4.0305	2.1890	5.0036	1.1063	4.9924	2.1935	4.2501	4.6111	3.1128	2.5417	5.1744	5.9983		1.7856	5.9378	4.1943	5.2214	2.5241	2.5527	3.1119
H15	3.4019	4.5340	2.1861	5.8357	1.1067	6.2031	2.1977	4.7033	4.7350	2.5426	2.4858	5.9983	6.6961	1.7856		7.2165	5.5948	6.3855	2.5500	3.1113	2.5423
H16	3.9775	3.5500	5.3643	2.2041	6.2083	1.1034	6.5247	3.8496	4.3891	5.9687	5.5785	2.5241	2.5500	5.9378	7.2165		1.7908	1.7890	7.3070	5.7200	7.0729
H17	2.6533	2.8294	3.9697	2.1994	4.5830	1.1030	5.0067	3.1643	3.8638	4.7726	4.2192	2.5527	3.1113	4.1943	5.5948	1.7908		1.7885	5.7200	4.2963	5.6994
H18	3.4203	2.8614	4.5266	2.2048	5.5241	1.1035	6.2497	2.6511	3.8556	5.2231	4.4076	3.1119	2.5423	5.2214	6.3855	1.7890	1.7885		7.0729	5.6994	6.8163
H19	3.9775	5.3643	3.5500	6.2083	2.2041	6.5247	1.1034	5.9687	5.5785	3.8496	4.3891	5.9378	7.2165	2.5241	2.5500	7.3070	5.7200	7.0729		1.7908	1.7890
H20	2.6533	3.9697	2.8294	4.5830	2.1994	5.0067	1.1030	4.7726	4.2192	3.1643	3.8638	4.1943	5.5948	2.5527	3.1113	5.7200	4.2963	5.6994	1.7908		1.7885
H21	3.4203	4.5266	2.8614	5.5241	2.2048	6.2497	1.1035	5.2231	4.4076	2.6511	3.8556	5.2214	6.3855	3.1119	2.5423	7.0729	5.6994	6.8163	1.7890	1.7885

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	108.096	O1	C2	H8	111.232
O1	C2	H9	111.167	O1	C3	C5	108.096
O1	C3	H10	111.232	O1	C3	H11	111.167
C2	O1	C3	107.298	C2	C4	C6	112.165
C2	C4	H12	108.804	C2	C4	H13	108.562
C3	C5	C7	112.165	C3	C5	H14	108.804
C3	C5	H15	108.562	C4	C2	H8	109.718
C4	C2	H9	109.613	C4	C6	H16	110.641
C4	C6	H17	110.299	C4	C6	H18	110.696
C5	C3	H10	109.718	C5	C3	H11	109.613
C5	C7	H19	110.641	C5	C7	H20	110.299
C5	C7	H21	110.696	C6	C4	H12	109.651
C6	C4	H13	109.952	C7	C5	H14	109.651
C7	C5	H15	109.952	H8	C2	H9	107.008
H10	C3	H11	107.008	H12	C4	H13	107.588
H14	C5	H15	107.588	H16	C6	H17	108.508
H16	C6	H18	108.314	H17	C6	H18	108.307
H19	C7	H20	108.508	H19	C7	H21	108.314
H20	C7	H21	108.307

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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