CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-275.557504
Energy at 298.15K	-275.574802
HF Energy	-274.449133
Nuclear repulsion energy	307.969437

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	2996	42.20
2	A₁	3074	2912	68.02
3	A₁	3073	2911	72.34
4	A₁	3061	2899	21.94
5	A₁	3054	2892	0.31
6	A₁	1551	1469	18.39
7	A₁	1540	1458	0.10
8	A₁	1528	1447	0.04
9	A₁	1523	1442	0.00
10	A₁	1449	1372	6.23
11	A₁	1424	1349	0.11
12	A₁	1330	1260	0.00
13	A₁	1184	1121	0.89
14	A₁	1110	1051	0.90
15	A₁	1035	981	0.00
16	A₁	941	891	1.60
17	A₁	426	403	0.03
18	A₁	309	293	0.00
19	A₁	100	95	0.00
20	A₂	3162	2995	0.00
21	A₂	3123	2958	0.00
22	A₂	3098	2934	0.00
23	A₂	1541	1460	0.00
24	A₂	1364	1292	0.00
25	A₂	1353	1281	0.00
26	A₂	1270	1203	0.00
27	A₂	1048	993	0.00
28	A₂	864	818	0.00
29	A₂	739	700	0.00
30	A₂	251	238	0.00
31	A₂	144	136	0.00
32	A₂	69	65	0.00
33	B₁	3163	2995	105.94
34	B₁	3131	2966	96.45
35	B₁	3111	2947	0.25
36	B₁	3091	2928	0.15
37	B₁	1541	1460	19.83
38	B₁	1370	1298	1.03
39	B₁	1323	1253	0.21
40	B₁	1233	1168	0.05
41	B₁	959	909	0.72
42	B₁	784	743	1.33
43	B₁	723	685	5.96
44	B₁	255	242	0.00
45	B₁	140	132	0.00
46	B₁	66	62	0.00
47	B₂	3163	2996	27.59
48	B₂	3074	2911	44.04
49	B₂	3071	2909	0.54
50	B₂	3054	2893	0.00
51	B₂	1547	1465	2.07
52	B₂	1533	1452	1.94
53	B₂	1522	1442	0.09
54	B₂	1449	1372	5.20
55	B₂	1433	1357	0.81
56	B₂	1387	1313	0.48
57	B₂	1269	1202	0.00
58	B₂	1118	1059	3.38
59	B₂	1103	1045	4.14
60	B₂	1081	1024	0.05
61	B₂	909	861	2.78
62	B₂	491	465	0.08
63	B₂	250	236	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48622.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 46050.1 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=FULL/6-311G*

A	B	C
0.40268	0.02433	0.02364

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
C2	0.000	1.274	-0.342
C3	0.000	-1.274	-0.342
C4	0.000	2.550	0.495
C5	0.000	-2.550	0.495
C6	0.000	3.817	-0.356
C7	0.000	-3.817	-0.356
H8	-0.878	0.000	1.156
H9	0.878	0.000	1.156
H10	-0.878	1.274	-1.001
H11	0.878	1.274	-1.001
H12	0.878	-1.274	-1.001
H13	-0.878	-1.274	-1.001
H14	0.877	2.547	1.153
H15	-0.877	2.547	1.153
H16	-0.877	-2.547	1.153
H17	0.877	-2.547	1.153
H18	0.000	4.718	0.263
H19	0.883	3.854	-1.000
H20	-0.883	3.854	-1.000
H21	0.000	-4.718	0.263
H22	-0.883	-3.854	-1.000
H23	0.883	-3.854	-1.000

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		1.5260	1.5260	2.5502	2.5502	3.9107	3.9107	1.0977	1.0977	2.1540	2.1540	2.1540	2.1540	2.7726	2.7726	2.7726	2.7726	4.7235	4.2277	4.2277	4.7235	4.2277	4.2277
C2	1.5260		2.5487	1.5262	3.9151	2.5423	5.0909	2.1540	2.1540	1.0978	1.0978	2.7750	2.7750	2.1505	2.1505	4.1962	4.1962	3.4961	2.8047	2.8047	6.0225	5.2451	5.2451
C3	1.5260	2.5487		3.9151	1.5262	5.0909	2.5423	2.1540	2.1540	2.7750	2.7750	1.0978	1.0978	4.1962	4.1962	2.1505	2.1505	6.0225	5.2451	5.2451	3.4961	2.8047	2.8047
C4	2.5502	1.5262	3.9151		5.1003	1.5257	6.4233	2.7769	2.7769	2.1535	2.1535	4.1996	4.1996	1.0964	1.0964	5.2139	5.2139	2.1799	2.1712	2.1712	7.2715	6.6353	6.6353
C5	2.5502	3.9151	1.5262	5.1003		6.4233	1.5257	2.7769	2.7769	4.1996	4.1996	2.1535	2.1535	5.2139	5.2139	1.0964	1.0964	7.2715	6.6353	6.6353	2.1799	2.1712	2.1712
C6	3.9107	2.5423	5.0909	1.5257	6.4233		7.6331	4.1979	4.1979	2.7660	2.7660	5.2062	5.2062	2.1578	2.1578	6.5986	6.5986	1.0930	1.0935	1.0935	8.5566	7.7480	7.7480
C7	3.9107	5.0909	2.5423	6.4233	1.5257	7.6331		4.1979	4.1979	5.2062	5.2062	2.7660	2.7660	6.5986	6.5986	2.1578	2.1578	8.5566	7.7480	7.7480	1.0930	1.0935	1.0935
H8	1.0977	2.1540	2.1540	2.7769	2.7769	4.1979	4.1979		1.7564	2.5052	3.0595	3.0595	2.5052	3.0936	2.5472	2.5472	3.0936	4.8811	4.7541	4.4158	4.8811	4.4158	4.7541
H9	1.0977	2.1540	2.1540	2.7769	2.7769	4.1979	4.1979	1.7564		3.0595	2.5052	2.5052	3.0595	2.5472	3.0936	3.0936	2.5472	4.8811	4.4158	4.7541	4.8811	4.7541	4.4158
H10	2.1540	1.0978	2.7750	2.1535	4.1996	2.7660	5.2062	2.5052	3.0595		1.7563	3.0951	2.5486	3.0562	2.5016	4.3865	4.7248	3.7717	3.1235	2.5797	6.1864	5.1282	5.4222
H11	2.1540	1.0978	2.7750	2.1535	4.1996	2.7660	5.2062	3.0595	2.5052	1.7563		2.5486	3.0951	2.5016	3.0562	4.7248	4.3865	3.7717	2.5797	3.1235	6.1864	5.4222	5.1282
H12	2.1540	2.7750	1.0978	4.1996	2.1535	5.2062	2.7660	3.0595	2.5052	3.0951	2.5486		1.7563	4.3865	4.7248	3.0562	2.5016	6.1864	5.1282	5.4222	3.7717	3.1235	2.5797
H13	2.1540	2.7750	1.0978	4.1996	2.1535	5.2062	2.7660	2.5052	3.0595	2.5486	3.0951	1.7563		4.7248	4.3865	2.5016	3.0562	6.1864	5.4222	5.1282	3.7717	2.5797	3.1235
H14	2.7726	2.1505	4.1962	1.0964	5.2139	2.1578	6.5986	3.0936	2.5472	3.0562	2.5016	4.3865	4.7248		1.7549	5.3881	5.0943	2.5045	2.5180	3.0723	7.3715	6.9789	6.7533
H15	2.7726	2.1505	4.1962	1.0964	5.2139	2.1578	6.5986	2.5472	3.0936	2.5016	3.0562	4.7248	4.3865	1.7549		5.0943	5.3881	2.5045	3.0723	2.5180	7.3715	6.7533	6.9789
H16	2.7726	4.1962	2.1505	5.2139	1.0964	6.5986	2.1578	2.5472	3.0936	4.3865	4.7248	3.0562	2.5016	5.3881	5.0943		1.7549	7.3715	6.9789	6.7533	2.5045	2.5180	3.0723
H17	2.7726	4.1962	2.1505	5.2139	1.0964	6.5986	2.1578	3.0936	2.5472	4.7248	4.3865	2.5016	3.0562	5.0943	5.3881	1.7549		7.3715	6.7533	6.9789	2.5045	3.0723	2.5180
H18	4.7235	3.4961	6.0225	2.1799	7.2715	1.0930	8.5566	4.8811	4.8811	3.7717	3.7717	6.1864	6.1864	2.5045	2.5045	7.3715	7.3715		1.7663	1.7663	9.4353	8.7090	8.7090
H19	4.2277	2.8047	5.2451	2.1712	6.6353	1.0935	7.7480	4.7541	4.4158	3.1235	2.5797	5.1282	5.4222	2.5180	3.0723	6.9789	6.7533	1.7663		1.7657	8.7090	7.9076	7.7079
H20	4.2277	2.8047	5.2451	2.1712	6.6353	1.0935	7.7480	4.4158	4.7541	2.5797	3.1235	5.4222	5.1282	3.0723	2.5180	6.7533	6.9789	1.7663	1.7657		8.7090	7.7079	7.9076
H21	4.7235	6.0225	3.4961	7.2715	2.1799	8.5566	1.0930	4.8811	4.8811	6.1864	6.1864	3.7717	3.7717	7.3715	7.3715	2.5045	2.5045	9.4353	8.7090	8.7090		1.7663	1.7663
H22	4.2277	5.2451	2.8047	6.6353	2.1712	7.7480	1.0935	4.4158	4.7541	5.1282	5.4222	3.1235	2.5797	6.9789	6.7533	2.5180	3.0723	8.7090	7.9076	7.7079	1.7663		1.7657
H23	4.2277	5.2451	2.8047	6.6353	2.1712	7.7480	1.0935	4.7541	4.4158	5.4222	5.1282	2.5797	3.1235	6.7533	6.9789	3.0723	2.5180	8.7090	7.7079	7.9076	1.7663	1.7657

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.342	C1	C2	H10	109.274
C1	C2	H11	109.274	C1	C3	C5	113.342
C1	C3	H12	109.274	C1	C3	H13	109.274
C2	C1	C3	113.247	C2	C1	H8	109.273
C2	C1	H9	109.273	C2	C4	C6	112.821
C2	C4	H14	109.070	C2	C4	H15	109.070
C3	C1	H8	109.273	C3	C1	H9	109.273
C3	C5	C7	112.821	C3	C5	H16	109.070
C3	C5	H17	109.070	C4	C2	H10	109.228
C4	C2	H11	109.228	C4	C6	H18	111.633
C4	C6	H19	110.909	C4	C6	H20	110.909
C5	C3	H12	109.228	C5	C3	H13	109.228
C5	C7	H21	111.633	C5	C7	H22	110.909
C5	C7	H23	110.909	C6	C4	H14	109.674
C6	C4	H15	109.674	C7	C5	H16	109.674
C7	C5	H17	109.674	H8	C1	H9	106.263
H10	C2	H11	106.250	H12	C3	H13	106.250
H14	C4	H15	106.319	H16	C5	H17	106.319
H18	C6	H19	107.769	H18	C6	H20	107.769
H19	C6	H20	107.684	H21	C7	H22	107.769
H21	C7	H23	107.769	H22	C7	H23	107.684

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2=FULL/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.425
2	C	-0.421
3	C	-0.421
4	C	-0.424
5	C	-0.424
6	C	-0.651
7	C	-0.651
8	H	0.212
9	H	0.212
10	H	0.211
11	H	0.211
12	H	0.211
13	H	0.211
14	H	0.211
15	H	0.211
16	H	0.211
17	H	0.211
18	H	0.220
19	H	0.216
20	H	0.216
21	H	0.220
22	H	0.216
23	H	0.216

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=FULL/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=FULL/6-311G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)