CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-275.427179
Energy at 298.15K	-275.444458
HF Energy	-274.449061
Nuclear repulsion energy	307.662328

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3003	42.88
2	A₁	3071	2919	71.40
3	A₁	3070	2917	70.24
4	A₁	3058	2906	21.48
5	A₁	3050	2899	0.37
6	A₁	1550	1473	17.80
7	A₁	1539	1462	0.09
8	A₁	1527	1451	0.04
9	A₁	1522	1446	0.00
10	A₁	1447	1375	6.03
11	A₁	1422	1351	0.14
12	A₁	1329	1263	0.00
13	A₁	1181	1122	0.88
14	A₁	1106	1051	0.89
15	A₁	1032	981	0.00
16	A₁	938	892	1.54
17	A₁	424	403	0.03
18	A₁	308	293	0.00
19	A₁	100	95	0.00
20	A₂	3159	3002	0.00
21	A₂	3120	2965	0.00
22	A₂	3095	2941	0.00
23	A₂	1540	1464	0.00
24	A₂	1362	1294	0.00
25	A₂	1351	1284	0.00
26	A₂	1269	1206	0.00
27	A₂	1046	994	0.00
28	A₂	863	820	0.00
29	A₂	738	702	0.00
30	A₂	251	238	0.00
31	A₂	143	136	0.00
32	A₂	68	65	0.00
33	B₁	3159	3002	107.94
34	B₁	3128	2973	96.85
35	B₁	3108	2954	0.21
36	B₁	3088	2935	0.16
37	B₁	1541	1464	19.50
38	B₁	1368	1300	1.02
39	B₁	1321	1256	0.21
40	B₁	1233	1171	0.04
41	B₁	958	910	0.69
42	B₁	783	744	1.29
43	B₁	722	686	5.79
44	B₁	254	241	0.00
45	B₁	139	132	0.00
46	B₁	65	62	0.00
47	B₂	3160	3003	27.97
48	B₂	3071	2918	44.51
49	B₂	3068	2916	0.53
50	B₂	3051	2900	0.01
51	B₂	1546	1469	2.03
52	B₂	1532	1456	1.86
53	B₂	1521	1446	0.09
54	B₂	1448	1376	4.88
55	B₂	1430	1359	0.79
56	B₂	1385	1316	0.56
57	B₂	1267	1204	0.01
58	B₂	1115	1059	3.66
59	B₂	1100	1045	3.61
60	B₂	1077	1024	0.07
61	B₂	907	862	2.70
62	B₂	490	465	0.08
63	B₂	249	236	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48560.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 46147.3 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 MP2/6-311G*

A	B	C
0.40196	0.02427	0.02359

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.493
C2	0.000	1.284	-0.340
C3	0.000	-1.284	-0.340
C4	0.000	2.569	0.492
C5	0.000	-2.569	0.492
C6	0.000	3.844	-0.353
C7	0.000	-3.844	-0.353
H8	-0.879	0.000	1.152
H9	0.879	0.000	1.152
H10	-0.879	1.285	-0.998
H11	0.879	1.285	-0.998
H12	0.879	-1.285	-0.998
H13	-0.879	-1.285	-0.998
H14	0.878	2.564	1.150
H15	-0.878	2.564	1.150
H16	-0.878	-2.564	1.150
H17	0.878	-2.564	1.150
H18	0.000	4.747	0.265
H19	0.883	3.887	-0.998
H20	-0.883	3.887	-0.998
H21	0.000	-4.747	0.265
H22	-0.883	-3.887	-0.998
H23	0.883	-3.887	-0.998

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		1.5310	1.5310	2.5689	2.5689	3.9360	3.9360	1.0984	1.0984	2.1565	2.1565	2.1565	2.1565	2.7891	2.7891	2.7891	2.7891	4.7528	4.2559	4.2559	4.7528	4.2559	4.2559
C2	1.5310		2.5689	1.5301	3.9420	2.5596	5.1285	2.1558	2.1558	1.0986	1.0986	2.7947	2.7947	2.1516	2.1516	4.2196	4.2196	3.5154	2.8260	2.8260	6.0621	5.2875	5.2875
C3	1.5310	2.5689		3.9420	1.5301	5.1285	2.5596	2.1558	2.1558	2.7947	2.7947	1.0986	1.0986	4.2196	4.2196	2.1516	2.1516	6.0621	5.2875	5.2875	3.5154	2.8260	2.8260
C4	2.5689	1.5301	3.9420		5.1378	1.5292	6.4683	2.7943	2.7943	2.1543	2.1543	4.2247	4.2247	1.0976	1.0976	5.2494	5.2494	2.1902	2.1761	2.1761	7.3198	6.6842	6.6842
C5	2.5689	3.9420	1.5301	5.1378		6.4683	1.5292	2.7943	2.7943	4.2247	4.2247	2.1543	2.1543	5.2494	5.2494	1.0976	1.0976	7.3198	6.6842	6.6842	2.1902	2.1761	2.1761
C6	3.9360	2.5596	5.1285	1.5292	6.4683		7.6881	4.2205	4.2205	2.7817	2.7817	5.2441	5.2441	2.1601	2.1601	6.6406	6.6406	1.0945	1.0942	1.0942	8.6136	7.8081	7.8081
C7	3.9360	5.1285	2.5596	6.4683	1.5292	7.6881		4.2205	4.2205	5.2441	5.2441	2.7817	2.7817	6.6406	6.6406	2.1601	2.1601	8.6136	7.8081	7.8081	1.0945	1.0942	1.0942
H8	1.0984	2.1558	2.1558	2.7943	2.7943	4.2205	4.2205		1.7584	2.5050	3.0606	3.0606	2.5050	3.1088	2.5645	2.5645	3.1088	4.9088	4.7786	4.4420	4.9088	4.4420	4.7786
H9	1.0984	2.1558	2.1558	2.7943	2.7943	4.2205	4.2205	1.7584		3.0606	2.5050	2.5050	3.0606	2.5645	3.1088	3.1088	2.5645	4.9088	4.4420	4.7786	4.9088	4.7786	4.4420
H10	2.1565	1.0986	2.7947	2.1543	4.2247	2.7817	5.2441	2.5050	3.0606		1.7588	3.1146	2.5705	3.0563	2.5004	4.4087	4.7461	3.7890	3.1423	2.6019	6.2260	5.1724	5.4643
H11	2.1565	1.0986	2.7947	2.1543	4.2247	2.7817	5.2441	3.0606	2.5050	1.7588		2.5705	3.1146	2.5004	3.0563	4.7461	4.4087	3.7890	2.6019	3.1423	6.2260	5.4643	5.1724
H12	2.1565	2.7947	1.0986	4.2247	2.1543	5.2441	2.7817	3.0606	2.5050	3.1146	2.5705		1.7588	4.4087	4.7461	3.0563	2.5004	6.2260	5.1724	5.4643	3.7890	3.1423	2.6019
H13	2.1565	2.7947	1.0986	4.2247	2.1543	5.2441	2.7817	2.5050	3.0606	2.5705	3.1146	1.7588		4.7461	4.4087	2.5004	3.0563	6.2260	5.4643	5.1724	3.7890	2.6019	3.1423
H14	2.7891	2.1516	4.2196	1.0976	5.2494	2.1601	6.6406	3.1088	2.5645	3.0563	2.5004	4.4087	4.7461		1.7562	5.4213	5.1289	2.5137	2.5226	3.0763	7.4173	7.0241	6.7998
H15	2.7891	2.1516	4.2196	1.0976	5.2494	2.1601	6.6406	2.5645	3.1088	2.5004	3.0563	4.7461	4.4087	1.7562		5.1289	5.4213	2.5137	3.0763	2.5226	7.4173	6.7998	7.0241
H16	2.7891	4.2196	2.1516	5.2494	1.0976	6.6406	2.1601	2.5645	3.1088	4.4087	4.7461	3.0563	2.5004	5.4213	5.1289		1.7562	7.4173	7.0241	6.7998	2.5137	2.5226	3.0763
H17	2.7891	4.2196	2.1516	5.2494	1.0976	6.6406	2.1601	3.1088	2.5645	4.7461	4.4087	2.5004	3.0563	5.1289	5.4213	1.7562		7.4173	6.7998	7.0241	2.5137	3.0763	2.5226
H18	4.7528	3.5154	6.0621	2.1902	7.3198	1.0945	8.6136	4.9088	4.9088	3.7890	3.7890	6.2260	6.2260	2.5137	2.5137	7.4173	7.4173		1.7649	1.7649	9.4948	8.7710	8.7710
H19	4.2559	2.8260	5.2875	2.1761	6.6842	1.0942	7.8081	4.7786	4.4420	3.1423	2.6019	5.1724	5.4643	2.5226	3.0763	7.0241	6.7998	1.7649		1.7652	8.7710	7.9721	7.7743
H20	4.2559	2.8260	5.2875	2.1761	6.6842	1.0942	7.8081	4.4420	4.7786	2.6019	3.1423	5.4643	5.1724	3.0763	2.5226	6.7998	7.0241	1.7649	1.7652		8.7710	7.7743	7.9721
H21	4.7528	6.0621	3.5154	7.3198	2.1902	8.6136	1.0945	4.9088	4.9088	6.2260	6.2260	3.7890	3.7890	7.4173	7.4173	2.5137	2.5137	9.4948	8.7710	8.7710		1.7649	1.7649
H22	4.2559	5.2875	2.8260	6.6842	2.1761	7.8081	1.0942	4.4420	4.7786	5.1724	5.4643	3.1423	2.6019	7.0241	6.7998	2.5226	3.0763	8.7710	7.9721	7.7743	1.7649		1.7652
H23	4.2559	5.2875	2.8260	6.6842	2.1761	7.8081	1.0942	4.7786	4.4420	5.4643	5.1724	2.6019	3.1423	6.7998	7.0241	3.0763	2.5226	8.7710	7.7743	7.9721	1.7649	1.7652

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.116	C1	C2	H10	109.077
C1	C2	H11	109.077	C1	C3	C5	114.116
C1	C3	H12	109.077	C1	C3	H13	109.077
C2	C1	C3	114.061	C2	C1	H8	109.039
C2	C1	H9	109.039	C2	C4	C6	113.582
C2	C4	H14	108.821	C2	C4	H15	108.821
C3	C1	H8	109.039	C3	C1	H9	109.039
C3	C5	C7	113.582	C3	C5	H16	108.821
C3	C5	H17	108.821	C4	C2	H10	108.971
C4	C2	H11	108.971	C4	C6	H18	112.122
C4	C6	H19	111.003	C4	C6	H20	111.003
C5	C3	H12	108.971	C5	C3	H13	108.971
C5	C7	H21	112.122	C5	C7	H22	111.003
C5	C7	H23	111.003	C6	C4	H14	109.544
C6	C4	H15	109.544	C7	C5	H16	109.544
C7	C5	H17	109.544	H8	C1	H9	106.340
H10	C2	H11	106.342	H12	C3	H13	106.342
H14	C4	H15	106.267	H16	C5	H17	106.267
H18	C6	H19	107.488	H18	C6	H20	107.488
H19	C6	H20	107.524	H21	C7	H22	107.488
H21	C7	H23	107.488	H22	C7	H23	107.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)