CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-273.619814
Energy at 298.15K	-273.637150
HF Energy	-272.886682
Nuclear repulsion energy	304.104644

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3098	3012	41.73
2	A₁	3033	2949	106.38
3	A₁	3032	2948	0.44
4	A₁	3022	2939	7.90
5	A₁	3016	2932	0.10
6	A₁	1589	1545	10.30
7	A₁	1581	1537	0.10
8	A₁	1569	1526	0.05
9	A₁	1564	1521	0.00
10	A₁	1479	1438	3.94
11	A₁	1428	1389	0.96
12	A₁	1372	1334	0.02
13	A₁	1175	1142	1.29
14	A₁	1048	1019	0.34
15	A₁	977	950	0.18
16	A₁	922	896	1.01
17	A₁	426	414	0.09
18	A₁	302	293	0.00
19	A₁	101	98	0.02
20	A₂	3100	3014	0.00
21	A₂	3070	2984	0.00
22	A₂	3046	2962	0.00
23	A₂	1582	1538	0.00
24	A₂	1382	1344	0.00
25	A₂	1375	1337	0.00
26	A₂	1297	1262	0.00
27	A₂	1083	1053	0.00
28	A₂	886	862	0.00
29	A₂	756	735	0.00
30	A₂	250	243	0.00
31	A₂	142	138	0.00
32	A₂	80	78	0.00
33	B₁	3101	3015	134.10
34	B₁	3081	2996	40.81
35	B₁	3057	2973	0.02
36	B₁	3040	2955	0.04
37	B₁	1582	1538	12.81
38	B₁	1388	1349	0.65
39	B₁	1347	1310	0.09
40	B₁	1256	1221	0.14
41	B₁	988	960	0.99
42	B₁	802	780	1.47
43	B₁	740	720	6.40
44	B₁	251	244	0.00
45	B₁	151	147	0.00
46	B₁	62	61	0.00
47	B₂	3098	3012	27.20
48	B₂	3032	2948	31.97
49	B₂	3031	2947	0.34
50	B₂	3016	2933	0.10
51	B₂	1586	1542	1.63
52	B₂	1575	1531	0.92
53	B₂	1564	1521	0.05
54	B₂	1478	1437	2.97
55	B₂	1424	1384	0.31
56	B₂	1413	1374	0.83
57	B₂	1313	1277	0.05
58	B₂	1116	1085	11.14
59	B₂	1052	1023	0.12
60	B₂	1012	984	0.03
61	B₂	875	850	1.52
62	B₂	490	476	0.09
63	B₂	250	243	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48475.3 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 47132.5 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 CCD/3-21G

A	B	C
0.39074	0.02369	0.02302

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

Geometric Data calculated at CCD/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.511
C2	0.000	1.292	-0.351
C3	0.000	-1.292	-0.351
C4	0.000	2.585	0.509
C5	0.000	-2.585	0.509
C6	0.000	3.869	-0.366
C7	0.000	-3.869	-0.366
H8	-0.888	0.000	1.164
H9	0.888	0.000	1.164
H10	-0.888	1.292	-1.005
H11	0.888	1.292	-1.005
H12	0.888	-1.292	-1.005
H13	-0.888	-1.292	-1.005
H14	0.887	2.582	1.162
H15	-0.887	2.582	1.162
H16	-0.887	-2.582	1.162
H17	0.887	-2.582	1.162
H18	0.000	4.773	0.259
H19	0.891	3.892	-1.010
H20	-0.891	3.892	-1.010
H21	0.000	-4.773	0.259
H22	-0.891	-3.892	-1.010
H23	0.891	-3.892	-1.010

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		1.5529	1.5529	2.5850	2.5850	3.9674	3.9674	1.1025	1.1025	2.1802	2.1802	2.1802	2.1802	2.8063	2.8063	2.8063	2.8063	4.7800	4.2722	4.2722	4.7800	4.2722	4.2722
C2	1.5529		2.5836	1.5532	3.9711	2.5777	5.1612	2.1801	2.1801	1.1025	1.1025	2.8090	2.8090	2.1770	2.1770	4.2519	4.2519	3.5348	2.8263	2.8263	6.0959	5.3007	5.3007
C3	1.5529	2.5836		3.9711	1.5532	5.1612	2.5777	2.1801	2.1801	2.8090	2.8090	1.1025	1.1025	4.2519	4.2519	2.1770	2.1770	6.0959	5.3007	5.3007	3.5348	2.8263	2.8263
C4	2.5850	1.5532	3.9711		5.1699	1.5540	6.5134	2.8106	2.8106	2.1799	2.1799	4.2555	4.2555	1.1014	1.1014	5.2826	5.2826	2.2027	2.1928	2.1928	7.3626	6.7119	6.7119
C5	2.5850	3.9711	1.5532	5.1699		6.5134	1.5540	2.8106	2.8106	4.2555	4.2555	2.1799	2.1799	5.2826	5.2826	1.1014	1.1014	7.3626	6.7119	6.7119	2.2027	2.1928	2.1928
C6	3.9674	2.5777	5.1612	1.5540	6.5134		7.7388	4.2545	4.2545	2.8001	2.8001	5.2759	5.2759	2.1861	2.1861	6.6884	6.6884	1.0992	1.0997	1.0997	8.6654	7.8387	7.8387
C7	3.9674	5.1612	2.5777	6.5134	1.5540	7.7388		4.2545	4.2545	5.2759	5.2759	2.8001	2.8001	6.6884	6.6884	2.1861	2.1861	8.6654	7.8387	7.8387	1.0992	1.0997	1.0997
H8	1.1025	2.1801	2.1801	2.8106	2.8106	4.2545	4.2545		1.7763	2.5240	3.0863	3.0863	2.5240	3.1331	2.5815	2.5815	3.1331	4.9389	4.7996	4.4576	4.9389	4.4576	4.7996
H9	1.1025	2.1801	2.1801	2.8106	2.8106	4.2545	4.2545	1.7763		3.0863	2.5240	2.5240	3.0863	2.5815	3.1331	3.1331	2.5815	4.9389	4.4576	4.7996	4.9389	4.7996	4.4576
H10	2.1802	1.1025	2.8090	2.1799	4.2555	2.8001	5.2759	2.5240	3.0863		1.7760	3.1352	2.5836	3.0834	2.5212	4.4380	4.7798	3.8089	3.1505	2.6000	6.2589	5.1837	5.4805
H11	2.1802	1.1025	2.8090	2.1799	4.2555	2.8001	5.2759	3.0863	2.5240	1.7760		2.5836	3.1352	2.5212	3.0834	4.7798	4.4380	3.8089	2.6000	3.1505	6.2589	5.4805	5.1837
H12	2.1802	2.8090	1.1025	4.2555	2.1799	5.2759	2.8001	3.0863	2.5240	3.1352	2.5836		1.7760	4.4380	4.7798	3.0834	2.5212	6.2589	5.1837	5.4805	3.8089	3.1505	2.6000
H13	2.1802	2.8090	1.1025	4.2555	2.1799	5.2759	2.8001	2.5240	3.0863	2.5836	3.1352	1.7760		4.7798	4.4380	2.5212	3.0834	6.2589	5.4805	5.1837	3.8089	2.6000	3.1505
H14	2.8063	2.1770	4.2519	1.1014	5.2826	2.1861	6.6884	3.1331	2.5815	3.0834	2.5212	4.4380	4.7798		1.7743	5.4595	5.1631	2.5309	2.5360	3.0974	7.4630	7.0556	6.8278
H15	2.8063	2.1770	4.2519	1.1014	5.2826	2.1861	6.6884	2.5815	3.1331	2.5212	3.0834	4.7798	4.4380	1.7743		5.1631	5.4595	2.5309	3.0974	2.5360	7.4630	6.8278	7.0556
H16	2.8063	4.2519	2.1770	5.2826	1.1014	6.6884	2.1861	2.5815	3.1331	4.4380	4.7798	3.0834	2.5212	5.4595	5.1631		1.7743	7.4630	7.0556	6.8278	2.5309	2.5360	3.0974
H17	2.8063	4.2519	2.1770	5.2826	1.1014	6.6884	2.1861	3.1331	2.5815	4.7798	4.4380	2.5212	3.0834	5.1631	5.4595	1.7743		7.4630	6.8278	7.0556	2.5309	3.0974	2.5360
H18	4.7800	3.5348	6.0959	2.2027	7.3626	1.0992	8.6654	4.9389	4.9389	3.8089	3.8089	6.2589	6.2589	2.5309	2.5309	7.4630	7.4630		1.7838	1.7838	9.5469	8.8030	8.8030
H19	4.2722	2.8263	5.3007	2.1928	6.7119	1.0997	7.8387	4.7996	4.4576	3.1505	2.6000	5.1837	5.4805	2.5360	3.0974	7.0556	6.8278	1.7838		1.7824	8.8030	7.9852	7.7837
H20	4.2722	2.8263	5.3007	2.1928	6.7119	1.0997	7.8387	4.4576	4.7996	2.6000	3.1505	5.4805	5.1837	3.0974	2.5360	6.8278	7.0556	1.7838	1.7824		8.8030	7.7837	7.9852
H21	4.7800	6.0959	3.5348	7.3626	2.2027	8.6654	1.0992	4.9389	4.9389	6.2589	6.2589	3.8089	3.8089	7.4630	7.4630	2.5309	2.5309	9.5469	8.8030	8.8030		1.7838	1.7838
H22	4.2722	5.3007	2.8263	6.7119	2.1928	7.8387	1.0997	4.4576	4.7996	5.1837	5.4805	3.1505	2.6000	7.0556	6.8278	2.5360	3.0974	8.8030	7.9852	7.7837	1.7838		1.7824
H23	4.2722	5.3007	2.8263	6.7119	2.1928	7.8387	1.0997	4.7996	4.4576	5.4805	5.1837	2.6000	3.1505	6.8278	7.0556	3.0974	2.5360	8.8030	7.7837	7.9852	1.7838	1.7824

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.658	C1	C2	H10	109.204
C1	C2	H11	109.204	C1	C3	C5	112.658
C1	C3	H12	109.204	C1	C3	H13	109.204
C2	C1	C3	112.581	C2	C1	H8	109.196
C2	C1	H9	109.196	C2	C4	C6	112.111
C2	C4	H14	109.003	C2	C4	H15	109.003
C3	C1	H8	109.196	C3	C1	H9	109.196
C3	C5	C7	112.111	C3	C5	H16	109.003
C3	C5	H17	109.003	C4	C2	H10	109.162
C4	C2	H11	109.162	C4	C6	H18	111.075
C4	C6	H19	110.269	C4	C6	H20	110.269
C5	C3	H12	109.162	C5	C3	H13	109.162
C5	C7	H21	111.075	C5	C7	H22	110.269
C5	C7	H23	110.269	C6	C4	H14	109.643
C6	C4	H15	109.643	C7	C5	H16	109.643
C7	C5	H17	109.643	H8	C1	H9	107.336
H10	C2	H11	107.307	H12	C3	H13	107.307
H14	C4	H15	107.316	H16	C5	H17	107.316
H18	C6	H19	108.437	H18	C6	H20	108.437
H19	C6	H20	108.277	H21	C7	H22	108.437
H21	C7	H23	108.437	H22	C7	H23	108.277

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCD/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	-0.390
3	C	-0.390
4	C	-0.414
5	C	-0.414
6	C	-0.576
7	C	-0.576
8	H	0.197
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197
13	H	0.197
14	H	0.200
15	H	0.200
16	H	0.200
17	H	0.200
18	H	0.196
19	H	0.195
20	H	0.195
21	H	0.196
22	H	0.195
23	H	0.195

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>	485.486
(<r²>)^1/2	22.034

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: CCD/3-21G

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: CCD/3-21G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)