CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-48.188487
Energy at 298.15K	-48.205531
HF Energy	-47.608390
Nuclear repulsion energy	173.570918

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	3019	95.76
2	A₁	3032	2929	158.99
3	A₁	3023	2921	116.17
4	A₁	3019	2917	0.02
5	A₁	3016	2915	0.00
6	A₁	1537	1485	12.97
7	A₁	1528	1476	0.92
8	A₁	1522	1470	0.01
9	A₁	1515	1464	0.01
10	A₁	1450	1401	4.47
11	A₁	1430	1382	1.34
12	A₁	1361	1315	0.00
13	A₁	1170	1130	1.76
14	A₁	1086	1050	0.69
15	A₁	998	964	0.02
16	A₁	922	891	1.67
17	A₁	406	392	0.07
18	A₁	296	286	0.00
19	A₁	95	92	0.01
20	A₂	3126	3020	0.00
21	A₂	3094	2990	0.00
22	A₂	3073	2970	0.00
23	A₂	1529	1477	0.00
24	A₂	1349	1303	0.00
25	A₂	1339	1294	0.00
26	A₂	1270	1227	0.00
27	A₂	1046	1011	0.00
28	A₂	873	844	0.00
29	A₂	747	722	0.00
30	A₂	221	213	0.00
31	A₂	130	126	0.00
32	A₂	70	67	0.00
33	B₁	3127	3022	304.43
34	B₁	3105	3000	115.32
35	B₁	3084	2980	0.01
36	B₁	3066	2963	0.19
37	B₁	1529	1478	15.32
38	B₁	1352	1307	0.76
39	B₁	1316	1272	0.13
40	B₁	1242	1200	0.19
41	B₁	965	932	0.97
42	B₁	797	770	1.39
43	B₁	718	694	8.36
44	B₁	222	215	0.00
45	B₁	134	129	0.00
46	B₁	59	57	0.00
47	B₂	3124	3019	52.21
48	B₂	3030	2928	6.72
49	B₂	3021	2919	69.56
50	B₂	3016	2914	1.04
51	B₂	1532	1480	1.77
52	B₂	1520	1469	0.77
53	B₂	1515	1464	0.02
54	B₂	1450	1401	2.90
55	B₂	1428	1380	0.52
56	B₂	1410	1363	1.41
57	B₂	1279	1236	0.95
58	B₂	1105	1068	4.81
59	B₂	1084	1048	3.52
60	B₂	1049	1014	0.06
61	B₂	882	852	2.55
62	B₂	472	456	0.10
63	B₂	235	227	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48130.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 46508.9 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/CEP-31G

A	B	C
0.38374	0.02308	0.02243

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.513
C2	0.000	1.309	-0.352
C3	0.000	-1.309	-0.352
C4	0.000	2.619	0.512
C5	0.000	-2.619	0.512
C6	0.000	3.920	-0.368
C7	0.000	-3.920	-0.368
H8	-0.898	0.000	1.177
H9	0.898	0.000	1.177
H10	-0.898	1.306	-1.017
H11	0.898	1.306	-1.017
H12	0.898	-1.306	-1.017
H13	-0.898	-1.306	-1.017
H14	0.897	2.614	1.175
H15	-0.897	2.614	1.175
H16	-0.897	-2.614	1.175
H17	0.897	-2.614	1.175
H18	0.000	4.835	0.263
H19	0.900	3.949	-1.022
H20	-0.900	3.949	-1.022
H21	0.000	-4.835	0.263
H22	-0.900	-3.949	-1.022
H23	0.900	-3.949	-1.022

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23
C1		1.5692	1.5692	2.6193	2.6193	4.0180	4.0180	1.1167	1.1167	2.2026	2.2026	2.2026	2.2026	2.8413	2.8413	2.8413	2.8413	4.8417	4.3308	4.3308	4.8417	4.3308	4.3308
C2	1.5692		2.6181	1.5698	4.0224	2.6112	5.2292	2.2041	2.2041	1.1167	1.1167	2.8436	2.8436	2.1996	2.1996	4.3038	4.3038	3.5796	2.8679	2.8679	6.1751	5.3759	5.3759
C3	1.5692	2.6181		4.0224	1.5698	5.2292	2.6112	2.2041	2.2041	2.8436	2.8436	1.1167	1.1167	4.3038	4.3038	2.1996	2.1996	6.1751	5.3759	5.3759	3.5796	2.8679	2.8679
C4	2.6193	1.5698	4.0224		5.2387	1.5707	6.5985	2.8476	2.8476	2.2062	2.2062	4.3072	4.3072	1.1151	1.1151	5.3503	5.3503	2.2298	2.2201	2.2201	7.4588	6.8044	6.8044
C5	2.6193	4.0224	1.5698	5.2387		6.5985	1.5707	2.8476	2.8476	4.3072	4.3072	2.2062	2.2062	5.3503	5.3503	1.1151	1.1151	7.4588	6.8044	6.8044	2.2298	2.2201	2.2201
C6	4.0180	2.6112	5.2292	1.5707	6.5985		7.8404	4.3082	4.3082	2.8389	2.8389	5.3424	5.3424	2.2118	2.2118	6.7730	6.7730	1.1118	1.1124	1.1124	8.7782	7.9469	7.9469
C7	4.0180	5.2292	2.6112	6.5985	1.5707	7.8404		4.3082	4.3082	5.3424	5.3424	2.8389	2.8389	6.7730	6.7730	2.2118	2.2118	8.7782	7.9469	7.9469	1.1118	1.1124	1.1124
H8	1.1167	2.2041	2.2041	2.8476	2.8476	4.3082	4.3082		1.7962	2.5526	3.1210	3.1210	2.5526	3.1705	2.6135	2.6135	3.1705	5.0020	4.8637	4.5192	5.0020	4.5192	4.8637
H9	1.1167	2.2041	2.2041	2.8476	2.8476	4.3082	4.3082	1.7962		3.1210	2.5526	2.5526	3.1210	2.6135	3.1705	3.1705	2.6135	5.0020	4.5192	4.8637	5.0020	4.8637	4.5192
H10	2.2026	1.1167	2.8436	2.2062	4.3072	2.8389	5.3424	2.5526	3.1210		1.7954	3.1698	2.6123	3.1195	2.5517	4.4906	4.8359	3.8599	3.1958	2.6424	6.3373	5.2547	5.5536
H11	2.2026	1.1167	2.8436	2.2062	4.3072	2.8389	5.3424	3.1210	2.5526	1.7954		2.6123	3.1698	2.5517	3.1195	4.8359	4.4906	3.8599	2.6424	3.1958	6.3373	5.5536	5.2547
H12	2.2026	2.8436	1.1167	4.3072	2.2062	5.3424	2.8389	3.1210	2.5526	3.1698	2.6123		1.7954	4.4906	4.8359	3.1195	2.5517	6.3373	5.2547	5.5536	3.8599	3.1958	2.6424
H13	2.2026	2.8436	1.1167	4.3072	2.2062	5.3424	2.8389	2.5526	3.1210	2.6123	3.1698	1.7954		4.8359	4.4906	2.5517	3.1195	6.3373	5.5536	5.2547	3.8599	2.6424	3.1958
H14	2.8413	2.1996	4.3038	1.1151	5.3503	2.2118	6.7730	3.1705	2.6135	3.1195	2.5517	4.4906	4.8359		1.7935	5.5262	5.2270	2.5634	2.5704	3.1360	7.5577	7.1493	6.9199
H15	2.8413	2.1996	4.3038	1.1151	5.3503	2.2118	6.7730	2.6135	3.1705	2.5517	3.1195	4.8359	4.4906	1.7935		5.2270	5.5262	2.5634	3.1360	2.5704	7.5577	6.9199	7.1493
H16	2.8413	4.3038	2.1996	5.3503	1.1151	6.7730	2.2118	2.6135	3.1705	4.4906	4.8359	3.1195	2.5517	5.5262	5.2270		1.7935	7.5577	7.1493	6.9199	2.5634	2.5704	3.1360
H17	2.8413	4.3038	2.1996	5.3503	1.1151	6.7730	2.2118	3.1705	2.6135	4.8359	4.4906	2.5517	3.1195	5.2270	5.5262	1.7935		7.5577	6.9199	7.1493	2.5634	3.1360	2.5704
H18	4.8417	3.5796	6.1751	2.2298	7.4588	1.1118	8.7782	5.0020	5.0020	3.8599	3.8599	6.3373	6.3373	2.5634	2.5634	7.5577	7.5577		1.8020	1.8020	9.6705	8.9228	8.9228
H19	4.3308	2.8679	5.3759	2.2201	6.8044	1.1124	7.9469	4.8637	4.5192	3.1958	2.6424	5.2547	5.5536	2.5704	3.1360	7.1493	6.9199	1.8020		1.7996	8.9228	8.0995	7.8971
H20	4.3308	2.8679	5.3759	2.2201	6.8044	1.1124	7.9469	4.5192	4.8637	2.6424	3.1958	5.5536	5.2547	3.1360	2.5704	6.9199	7.1493	1.8020	1.7996		8.9228	7.8971	8.0995
H21	4.8417	6.1751	3.5796	7.4588	2.2298	8.7782	1.1118	5.0020	5.0020	6.3373	6.3373	3.8599	3.8599	7.5577	7.5577	2.5634	2.5634	9.6705	8.9228	8.9228		1.8020	1.8020
H22	4.3308	5.3759	2.8679	6.8044	2.2201	7.9469	1.1124	4.5192	4.8637	5.2547	5.5536	3.1958	2.6424	7.1493	6.9199	2.5704	3.1360	8.9228	8.0995	7.8971	1.8020		1.7996
H23	4.3308	5.3759	2.8679	6.8044	2.2201	7.9469	1.1124	4.8637	4.5192	5.5536	5.2547	2.6424	3.1958	6.9199	7.1493	3.1360	2.5704	8.9228	7.8971	8.0995	1.8020	1.7996

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.119	C1	C2	H10	109.014
C1	C2	H11	109.014	C1	C3	C5	113.119
C1	C3	H12	109.014	C1	C3	H13	109.014
C2	C1	C3	113.069	C2	C1	H8	109.131
C2	C1	H9	109.131	C2	C4	C6	112.499
C2	C4	H14	108.841	C2	C4	H15	108.841
C3	C1	H8	109.131	C3	C1	H9	109.131
C3	C5	C7	112.499	C3	C5	H16	108.841
C3	C5	H17	108.841	C4	C2	H10	109.252
C4	C2	H11	109.252	C4	C6	H18	111.307
C4	C6	H19	110.510	C4	C6	H20	110.510
C5	C3	H12	109.252	C5	C3	H13	109.252
C5	C7	H21	111.307	C5	C7	H22	110.510
C5	C7	H23	110.510	C6	C4	H14	109.718
C6	C4	H15	109.718	C7	C5	H16	109.718
C7	C5	H17	109.718	H8	C1	H9	107.072
H10	C2	H11	107.007	H12	C3	H13	107.007
H14	C4	H15	107.069	H16	C5	H17	107.069
H18	C6	H19	108.220	H18	C6	H20	108.220
H19	C6	H20	107.963	H21	C7	H22	108.220
H21	C7	H23	108.220	H22	C7	H23	107.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.199
3	C	-0.199
4	C	-0.104
5	C	-0.104
6	C	-0.315
7	C	-0.315
8	H	0.071
9	H	0.071
10	H	0.074
11	H	0.074
12	H	0.074
13	H	0.074
14	H	0.078
15	H	0.078
16	H	0.078
17	H	0.078
18	H	0.133
19	H	0.098
20	H	0.098
21	H	0.133
22	H	0.098
23	H	0.098

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2/CEP-31G

States and conformations

	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 C7H16 (heptane)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)