CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-275.543851
Energy at 298.15K	-275.561126
HF Energy	-274.420287
Nuclear repulsion energy	305.739134

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3007	46.35
2	A₁	3050	2926	2.64
3	A₁	3044	2921	143.34
4	A₁	3034	2911	29.20
5	A₁	3031	2908	0.19
6	A₁	1511	1449	5.50
7	A₁	1501	1440	0.30
8	A₁	1488	1428	0.16
9	A₁	1485	1425	0.01
10	A₁	1428	1370	1.29
11	A₁	1412	1355	0.18
12	A₁	1317	1264	0.03
13	A₁	1172	1124	0.50
14	A₁	1101	1056	0.61
15	A₁	1028	986	0.01
16	A₁	929	891	0.81
17	A₁	418	401	0.01
18	A₁	306	294	0.00
19	A₁	98	94	0.00
20	A₂	3130	3003	0.00
21	A₂	3089	2963	0.00
22	A₂	3065	2941	0.00
23	A₂	1497	1436	0.00
24	A₂	1333	1279	0.00
25	A₂	1325	1271	0.00
26	A₂	1247	1196	0.00
27	A₂	1023	982	0.00
28	A₂	847	813	0.00
29	A₂	741	710	0.00
30	A₂	255	244	0.00
31	A₂	145	139	0.00
32	A₂	73	70	0.00
33	B₁	3130	3003	116.73
34	B₁	3098	2972	110.93
35	B₁	3077	2952	0.00
36	B₁	3060	2935	0.18
37	B₁	1497	1436	10.77
38	B₁	1339	1285	0.78
39	B₁	1296	1244	0.18
40	B₁	1213	1164	0.02
41	B₁	938	900	0.45
42	B₁	775	743	0.71
43	B₁	735	705	2.68
44	B₁	258	247	0.00
45	B₁	145	139	0.00
46	B₁	65	62	0.00
47	B₂	3134	3007	31.65
48	B₂	3050	2926	41.46
49	B₂	3042	2919	4.94
50	B₂	3029	2906	0.10
51	B₂	1507	1446	0.59
52	B₂	1493	1433	0.54
53	B₂	1484	1424	0.30
54	B₂	1437	1379	0.65
55	B₂	1423	1365	0.47
56	B₂	1375	1319	2.82
57	B₂	1253	1202	6.83
58	B₂	1108	1063	0.16
59	B₂	1091	1047	0.34
60	B₂	1073	1030	0.06
61	B₂	900	863	1.34
62	B₂	484	465	0.07
63	B₂	244	234	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48003.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 46054.5 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 QCISD/cc-pVDZ

A	B	C
0.39665	0.02401	0.02334

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.498
C2	0.000	1.282	-0.345
C3	0.000	-1.282	-0.345
C4	0.000	2.566	0.497
C5	0.000	-2.566	0.497
C6	0.000	3.841	-0.355
C7	0.000	-3.841	-0.355
H8	-0.887	0.000	1.164
H9	0.887	0.000	1.164
H10	-0.887	1.283	-1.012
H11	0.887	1.283	-1.012
H12	0.887	-1.283	-1.012
H13	-0.887	-1.283	-1.012
H14	0.887	2.564	1.163
H15	-0.887	2.564	1.163
H16	-0.887	-2.564	1.163
H17	0.887	-2.564	1.163
H18	0.000	4.749	0.274
H19	0.893	3.881	-1.007
H20	-0.893	3.881	-1.007
H21	0.000	-4.749	0.274
H22	-0.893	-3.881	-1.007
H23	0.893	-3.881	-1.007

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		1.5348	1.5348	2.5656	2.5656	3.9347	3.9347	1.1095	1.1095	2.1709	2.1709	2.1709	2.1709	2.7930	2.7930	2.7930	2.7930	4.7546	4.2573	4.2573	4.7546	4.2573	4.2573
C2	1.5348		2.5647	1.5352	3.9391	2.5587	5.1234	2.1704	2.1704	1.1097	1.1097	2.7949	2.7949	2.1686	2.1686	4.2254	4.2254	3.5219	2.8262	2.8262	6.0634	5.2815	5.2815
C3	1.5348	2.5647		3.9391	1.5352	5.1234	2.5587	2.1704	2.1704	2.7949	2.7949	1.1097	1.1097	4.2254	4.2254	2.1686	2.1686	6.0634	5.2815	5.2815	3.5219	2.8262	2.8262
C4	2.5656	1.5352	3.9391		5.1312	1.5342	6.4631	2.7954	2.7954	2.1704	2.1704	4.2279	4.2279	1.1086	1.1086	5.2478	5.2478	2.1951	2.1889	2.1889	7.3183	6.6797	6.6797
C5	2.5656	3.9391	1.5352	5.1312		6.4631	1.5342	2.7954	2.7954	4.2279	4.2279	2.1704	2.1704	5.2478	5.2478	1.1086	1.1086	7.3183	6.6797	6.6797	2.1951	2.1889	2.1889
C6	3.9347	2.5587	5.1234	1.5342	6.4631		7.6820	4.2249	4.2249	2.7861	2.7861	5.2413	5.2413	2.1732	2.1732	6.6417	6.6417	1.1051	1.1064	1.1064	8.6134	7.8006	7.8006
C7	3.9347	5.1234	2.5587	6.4631	1.5342	7.6820		4.2249	4.2249	5.2413	5.2413	2.7861	2.7861	6.6417	6.6417	2.1732	2.1732	8.6134	7.8006	7.8006	1.1051	1.1064	1.1064
H8	1.1095	2.1704	2.1704	2.7954	2.7954	4.2249	4.2249		1.7741	2.5264	3.0871	3.0871	2.5264	3.1175	2.5638	2.5638	3.1175	4.9128	4.7902	4.4472	4.9128	4.4472	4.7902
H9	1.1095	2.1704	2.1704	2.7954	2.7954	4.2249	4.2249	1.7741		3.0871	2.5264	2.5264	3.0871	2.5638	3.1175	3.1175	2.5638	4.9128	4.4472	4.7902	4.9128	4.7902	4.4472
H10	2.1709	1.1097	2.7949	2.1704	4.2279	2.7861	5.2413	2.5264	3.0871		1.7742	3.1193	2.5656	3.0850	2.5242	4.4189	4.7615	3.8024	3.1493	2.5980	6.2312	5.1636	5.4618
H11	2.1709	1.1097	2.7949	2.1704	4.2279	2.7861	5.2413	3.0871	2.5264	1.7742		2.5656	3.1193	2.5242	3.0850	4.7615	4.4189	3.8024	2.5980	3.1493	6.2312	5.4618	5.1636
H12	2.1709	2.7949	1.1097	4.2279	2.1704	5.2413	2.7861	3.0871	2.5264	3.1193	2.5656		1.7742	4.4189	4.7615	3.0850	2.5242	6.2312	5.1636	5.4618	3.8024	3.1493	2.5980
H13	2.1709	2.7949	1.1097	4.2279	2.1704	5.2413	2.7861	2.5264	3.0871	2.5656	3.1193	1.7742		4.7615	4.4189	2.5242	3.0850	6.2312	5.4618	5.1636	3.8024	2.5980	3.1493
H14	2.7930	2.1686	4.2254	1.1086	5.2478	2.1732	6.6417	3.1175	2.5638	3.0850	2.5242	4.4189	4.7615		1.7730	5.4254	5.1276	2.5204	2.5388	3.1003	7.4200	7.0292	6.8003
H15	2.7930	2.1686	4.2254	1.1086	5.2478	2.1732	6.6417	2.5638	3.1175	2.5242	3.0850	4.7615	4.4189	1.7730		5.1276	5.4254	2.5204	3.1003	2.5388	7.4200	6.8003	7.0292
H16	2.7930	4.2254	2.1686	5.2478	1.1086	6.6417	2.1732	2.5638	3.1175	4.4189	4.7615	3.0850	2.5242	5.4254	5.1276		1.7730	7.4200	7.0292	6.8003	2.5204	2.5388	3.1003
H17	2.7930	4.2254	2.1686	5.2478	1.1086	6.6417	2.1732	3.1175	2.5638	4.7615	4.4189	2.5242	3.0850	5.1276	5.4254	1.7730		7.4200	6.8003	7.0292	2.5204	3.1003	2.5388
H18	4.7546	3.5219	6.0634	2.1951	7.3183	1.1051	8.6134	4.9128	4.9128	3.8024	3.8024	6.2312	6.2312	2.5204	2.5204	7.4200	7.4200		1.7872	1.7872	9.4986	8.7703	8.7703
H19	4.2573	2.8262	5.2815	2.1889	6.6797	1.1064	7.8006	4.7902	4.4472	3.1493	2.5980	5.1636	5.4618	2.5388	3.1003	7.0292	6.8003	1.7872		1.7857	8.7703	7.9644	7.7616
H20	4.2573	2.8262	5.2815	2.1889	6.6797	1.1064	7.8006	4.4472	4.7902	2.5980	3.1493	5.4618	5.1636	3.1003	2.5388	6.8003	7.0292	1.7872	1.7857		8.7703	7.7616	7.9644
H21	4.7546	6.0634	3.5219	7.3183	2.1951	8.6134	1.1051	4.9128	4.9128	6.2312	6.2312	3.8024	3.8024	7.4200	7.4200	2.5204	2.5204	9.4986	8.7703	8.7703		1.7872	1.7872
H22	4.2573	5.2815	2.8262	6.6797	2.1889	7.8006	1.1064	4.4472	4.7902	5.1636	5.4618	3.1493	2.5980	7.0292	6.8003	2.5388	3.1003	8.7703	7.9644	7.7616	1.7872		1.7857
H23	4.2573	5.2815	2.8262	6.6797	2.1889	7.8006	1.1064	4.7902	4.4472	5.4618	5.1636	2.5980	3.1493	6.8003	7.0292	3.1003	2.5388	8.7703	7.7616	7.9644	1.7872	1.7857

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.379	C1	C2	H10	109.296
C1	C2	H11	109.296	C1	C3	C5	113.379
C1	C3	H12	109.296	C1	C3	H13	109.296
C2	C1	C3	113.339	C2	C1	H8	109.271
C2	C1	H9	109.271	C2	C4	C6	112.944
C2	C4	H14	109.160	C2	C4	H15	109.160
C3	C1	H8	109.271	C3	C1	H9	109.271
C3	C5	C7	112.944	C3	C5	H16	109.160
C3	C5	H17	109.160	C4	C2	H10	109.235
C4	C2	H11	109.235	C4	C6	H18	111.506
C4	C6	H19	110.946	C4	C6	H20	110.946
C5	C3	H12	109.235	C5	C3	H13	109.235
C5	C7	H21	111.506	C5	C7	H22	110.946
C5	C7	H23	110.946	C6	C4	H14	109.578
C6	C4	H15	109.578	C7	C5	H16	109.578
C7	C5	H17	109.578	H8	C1	H9	106.168
H10	C2	H11	106.144	H12	C3	H13	106.144
H14	C4	H15	106.195	H16	C5	H17	106.195
H18	C6	H19	107.831	H18	C6	H20	107.831
H19	C6	H20	107.615	H21	C7	H22	107.831
H21	C7	H23	107.831	H22	C7	H23	107.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at QCISD/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.065
3	C	-0.065
4	C	-0.092
5	C	-0.092
6	C	-0.037
7	C	-0.037
8	H	0.025
9	H	0.025
10	H	0.025
11	H	0.025
12	H	0.025
13	H	0.025
14	H	0.027
15	H	0.027
16	H	0.027
17	H	0.027
18	H	0.033
19	H	0.031
20	H	0.031
21	H	0.033
22	H	0.031
23	H	0.031

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: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)