CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-275.356702
Energy at 298.15K	-275.374095
HF Energy	-274.401597
Nuclear repulsion energy	308.069627

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3190	3006	37.50
2	A₁	3101	2922	22.94
3	A₁	3094	2915	94.67
4	A₁	3082	2904	20.95
5	A₁	3074	2896	0.22
6	A₁	1577	1486	8.58
7	A₁	1566	1476	0.16
8	A₁	1555	1465	0.04
9	A₁	1550	1460	0.00
10	A₁	1473	1388	3.71
11	A₁	1449	1365	0.06
12	A₁	1353	1275	0.00
13	A₁	1199	1130	0.79
14	A₁	1119	1054	0.68
15	A₁	1044	984	0.00
16	A₁	952	897	1.43
17	A₁	429	404	0.05
18	A₁	311	293	0.00
19	A₁	102	96	0.01
20	A₂	3189	3005	0.00
21	A₂	3144	2962	0.00
22	A₂	3120	2939	0.00
23	A₂	1565	1475	0.00
24	A₂	1374	1294	0.00
25	A₂	1364	1286	0.00
26	A₂	1289	1215	0.00
27	A₂	1059	998	0.00
28	A₂	877	826	0.00
29	A₂	758	715	0.00
30	A₂	261	246	0.00
31	A₂	148	139	0.00
32	A₂	77	72	0.00
33	B₁	3189	3005	83.98
34	B₁	3151	2969	102.09
35	B₁	3132	2951	0.37
36	B₁	3113	2933	0.13
37	B₁	1566	1475	13.81
38	B₁	1379	1299	0.83
39	B₁	1337	1260	0.19
40	B₁	1256	1183	0.04
41	B₁	972	915	0.74
42	B₁	799	753	1.28
43	B₁	748	704	5.44
44	B₁	263	248	0.00
45	B₁	150	142	0.00
46	B₁	66	62	0.00
47	B₂	3190	3006	24.71
48	B₂	3101	2921	38.04
49	B₂	3092	2913	0.04
50	B₂	3075	2897	0.00
51	B₂	1573	1482	1.14
52	B₂	1559	1469	1.30
53	B₂	1549	1460	0.21
54	B₂	1473	1388	2.07
55	B₂	1459	1375	0.61
56	B₂	1410	1329	1.32
57	B₂	1290	1216	1.17
58	B₂	1130	1065	3.86
59	B₂	1115	1051	2.16
60	B₂	1089	1026	0.02
61	B₂	919	866	2.42
62	B₂	495	466	0.09
63	B₂	252	237	0.00

Unscaled Zero Point Vibrational Energy (zpe) 49167.8 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 46325.9 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=FULL/6-31G*

A	B	C
0.40284	0.02435	0.02367

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.274	-0.343
C3	0.000	-1.274	-0.343
C4	0.000	2.549	0.495
C5	0.000	-2.549	0.495
C6	0.000	3.814	-0.355
C7	0.000	-3.814	-0.355
H8	-0.878	0.000	1.155
H9	0.878	0.000	1.155
H10	-0.878	1.274	-1.002
H11	0.878	1.274	-1.002
H12	0.878	-1.274	-1.002
H13	-0.878	-1.274	-1.002
H14	0.878	2.546	1.153
H15	-0.878	2.546	1.153
H16	-0.878	-2.546	1.153
H17	0.878	-2.546	1.153
H18	0.000	4.715	0.267
H19	0.884	3.851	-0.999
H20	-0.884	3.851	-0.999
H21	0.000	-4.715	0.267
H22	-0.884	-3.851	-0.999
H23	0.884	-3.851	-0.999

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		1.5253	1.5253	2.5485	2.5485	3.9082	3.9082	1.0983	1.0983	2.1542	2.1542	2.1542	2.1542	2.7723	2.7723	2.7723	2.7723	4.7204	4.2248	4.2248	4.7204	4.2248	4.2248
C2	1.5253		2.5477	1.5252	3.9130	2.5406	5.0883	2.1538	2.1538	1.0983	1.0983	2.7748	2.7748	2.1510	2.1510	4.1954	4.1954	3.4945	2.8026	2.8026	6.0195	5.2420	5.2420
C3	1.5253	2.5477		3.9130	1.5252	5.0883	2.5406	2.1538	2.1538	2.7748	2.7748	1.0983	1.0983	4.1954	4.1954	2.1510	2.1510	6.0195	5.2420	5.2420	3.4945	2.8026	2.8026
C4	2.5485	1.5252	3.9130		5.0970	1.5245	6.4194	2.7754	2.7754	2.1531	2.1531	4.1984	4.1984	1.0970	1.0970	5.2116	5.2116	2.1783	2.1701	2.1701	7.2669	6.6310	6.6310
C5	2.5485	3.9130	1.5252	5.0970		6.4194	1.5245	2.7754	2.7754	4.1984	4.1984	2.1531	2.1531	5.2116	5.2116	1.0970	1.0970	7.2669	6.6310	6.6310	2.1783	2.1701	2.1701
C6	3.9082	2.5406	5.0883	1.5245	6.4194		7.6289	4.1954	4.1954	2.7646	2.7646	5.2045	5.2045	2.1567	2.1567	6.5956	6.5956	1.0938	1.0942	1.0942	8.5518	7.7434	7.7434
C7	3.9082	5.0883	2.5406	6.4194	1.5245	7.6289		4.1954	4.1954	5.2045	5.2045	2.7646	2.7646	6.5956	6.5956	2.1567	2.1567	8.5518	7.7434	7.7434	1.0938	1.0942	1.0942
H8	1.0983	2.1538	2.1538	2.7754	2.7754	4.1954	4.1954		1.7569	2.5057	3.0603	3.0603	2.5057	3.0931	2.5463	2.5463	3.0931	4.8776	4.7517	4.4129	4.8776	4.4129	4.7517
H9	1.0983	2.1538	2.1538	2.7754	2.7754	4.1954	4.1954	1.7569		3.0603	2.5057	2.5057	3.0603	2.5463	3.0931	3.0931	2.5463	4.8776	4.4129	4.7517	4.8776	4.7517	4.4129
H10	2.1542	1.0983	2.7748	2.1531	4.1984	2.7646	5.2045	2.5057	3.0603		1.7567	3.0955	2.5487	3.0571	2.5025	4.3866	4.7250	3.7706	3.1217	2.5770	6.1847	5.1257	5.4201
H11	2.1542	1.0983	2.7748	2.1531	4.1984	2.7646	5.2045	3.0603	2.5057	1.7567		2.5487	3.0955	2.5025	3.0571	4.7250	4.3866	3.7706	2.5770	3.1217	6.1847	5.4201	5.1257
H12	2.1542	2.7748	1.0983	4.1984	2.1531	5.2045	2.7646	3.0603	2.5057	3.0955	2.5487		1.7567	4.3866	4.7250	3.0571	2.5025	6.1847	5.1257	5.4201	3.7706	3.1217	2.5770
H13	2.1542	2.7748	1.0983	4.1984	2.1531	5.2045	2.7646	2.5057	3.0603	2.5487	3.0955	1.7567		4.7250	4.3866	2.5025	3.0571	6.1847	5.4201	5.1257	3.7706	2.5770	3.1217
H14	2.7723	2.1510	4.1954	1.0970	5.2116	2.1567	6.5956	3.0931	2.5463	3.0571	2.5025	4.3866	4.7250		1.7551	5.3866	5.0927	2.5016	2.5167	3.0717	7.3675	6.9759	6.7499
H15	2.7723	2.1510	4.1954	1.0970	5.2116	2.1567	6.5956	2.5463	3.0931	2.5025	3.0571	4.7250	4.3866	1.7551		5.0927	5.3866	2.5016	3.0717	2.5167	7.3675	6.7499	6.9759
H16	2.7723	4.1954	2.1510	5.2116	1.0970	6.5956	2.1567	2.5463	3.0931	4.3866	4.7250	3.0571	2.5025	5.3866	5.0927		1.7551	7.3675	6.9759	6.7499	2.5016	2.5167	3.0717
H17	2.7723	4.1954	2.1510	5.2116	1.0970	6.5956	2.1567	3.0931	2.5463	4.7250	4.3866	2.5025	3.0571	5.0927	5.3866	1.7551		7.3675	6.7499	6.9759	2.5016	3.0717	2.5167
H18	4.7204	3.4945	6.0195	2.1783	7.2669	1.0938	8.5518	4.8776	4.8776	3.7706	3.7706	6.1847	6.1847	2.5016	2.5016	7.3675	7.3675		1.7685	1.7685	9.4296	8.7040	8.7040
H19	4.2248	2.8026	5.2420	2.1701	6.6310	1.0942	7.7434	4.7517	4.4129	3.1217	2.5770	5.1257	5.4201	2.5167	3.0717	6.9759	6.7499	1.7685		1.7672	8.7040	7.9028	7.7027
H20	4.2248	2.8026	5.2420	2.1701	6.6310	1.0942	7.7434	4.4129	4.7517	2.5770	3.1217	5.4201	5.1257	3.0717	2.5167	6.7499	6.9759	1.7685	1.7672		8.7040	7.7027	7.9028
H21	4.7204	6.0195	3.4945	7.2669	2.1783	8.5518	1.0938	4.8776	4.8776	6.1847	6.1847	3.7706	3.7706	7.3675	7.3675	2.5016	2.5016	9.4296	8.7040	8.7040		1.7685	1.7685
H22	4.2248	5.2420	2.8026	6.6310	2.1701	7.7434	1.0942	4.4129	4.7517	5.1257	5.4201	3.1217	2.5770	6.9759	6.7499	2.5167	3.0717	8.7040	7.9028	7.7027	1.7685		1.7672
H23	4.2248	5.2420	2.8026	6.6310	2.1701	7.7434	1.0942	4.7517	4.4129	5.4201	5.1257	2.5770	3.1217	6.7499	6.9759	3.0717	2.5167	8.7040	7.7027	7.9028	1.7685	1.7672

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.324	C1	C2	H10	109.305
C1	C2	H11	109.305	C1	C3	C5	113.324
C1	C3	H12	109.305	C1	C3	H13	109.305
C2	C1	C3	113.263	C2	C1	H8	109.276
C2	C1	H9	109.276	C2	C4	C6	112.831
C2	C4	H14	109.138	C2	C4	H15	109.138
C3	C1	H8	109.276	C3	C1	H9	109.276
C3	C5	C7	112.831	C3	C5	H16	109.138
C3	C5	H17	109.138	C4	C2	H10	109.226
C4	C2	H11	109.226	C4	C6	H18	111.539
C4	C6	H19	110.860	C4	C6	H20	110.860
C5	C3	H12	109.226	C5	C3	H13	109.226
C5	C7	H21	111.539	C5	C7	H22	110.860
C5	C7	H23	110.860	C6	C4	H14	109.632
C6	C4	H15	109.632	C7	C5	H16	109.632
C7	C5	H17	109.632	H8	C1	H9	106.232
H10	C2	H11	106.210	H12	C3	H13	106.210
H14	C4	H15	106.255	H16	C5	H17	106.255
H18	C6	H19	107.855	H18	C6	H20	107.855
H19	C6	H20	107.715	H21	C7	H22	107.855
H21	C7	H23	107.855	H22	C7	H23	107.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2=FULL/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	C	-0.291
3	C	-0.291
4	C	-0.291
5	C	-0.291
6	C	-0.481
7	C	-0.481
8	H	0.147
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.149
15	H	0.149
16	H	0.149
17	H	0.149
18	H	0.159
19	H	0.156
20	H	0.156
21	H	0.159
22	H	0.156
23	H	0.156

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>	473.146
(<r²>)^1/2	21.752

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: MP2=FULL/6-31G*

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=FULL/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)