CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-275.415742
Energy at 298.15K	-275.433062
HF Energy	-274.400854
Nuclear repulsion energy	306.984224

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	2984	48.55
2	A₁	3058	2912	19.26
3	A₁	3049	2904	124.43
4	A₁	3038	2893	16.06
5	A₁	3033	2888	0.05
6	A₁	1566	1492	6.54
7	A₁	1554	1480	0.68
8	A₁	1544	1470	0.15
9	A₁	1541	1467	0.05
10	A₁	1467	1397	3.14
11	A₁	1450	1381	0.00
12	A₁	1351	1287	0.01
13	A₁	1192	1135	0.69
14	A₁	1110	1057	0.60
15	A₁	1036	986	0.00
16	A₁	945	900	1.16
17	A₁	427	407	0.03
18	A₁	309	295	0.00
19	A₁	102	97	0.00
20	A₂	3131	2981	0.00
21	A₂	3088	2941	0.00
22	A₂	3064	2918	0.00
23	A₂	1550	1476	0.00
24	A₂	1365	1300	0.00
25	A₂	1355	1291	0.00
26	A₂	1282	1221	0.00
27	A₂	1052	1001	0.00
28	A₂	871	829	0.00
29	A₂	751	716	0.00
30	A₂	254	242	0.00
31	A₂	145	138	0.00
32	A₂	74	70	0.00
33	B₁	3131	2982	116.99
34	B₁	3097	2950	110.04
35	B₁	3076	2929	0.02
36	B₁	3058	2912	0.09
37	B₁	1550	1476	12.25
38	B₁	1370	1305	0.76
39	B₁	1329	1266	0.22
40	B₁	1250	1190	0.02
41	B₁	965	919	0.59
42	B₁	793	755	1.00
43	B₁	740	705	4.25
44	B₁	256	244	0.00
45	B₁	146	139	0.00
46	B₁	65	62	0.00
47	B₂	3134	2984	31.43
48	B₂	3057	2911	41.60
49	B₂	3047	2901	0.37
50	B₂	3032	2888	0.03
51	B₂	1561	1487	0.63
52	B₂	1547	1473	1.25
53	B₂	1540	1467	0.45
54	B₂	1467	1397	1.43
55	B₂	1466	1396	0.94
56	B₂	1409	1342	1.39
57	B₂	1287	1226	1.90
58	B₂	1122	1069	2.74
59	B₂	1107	1054	1.09
60	B₂	1081	1029	0.02
61	B₂	911	868	1.91
62	B₂	493	469	0.08
63	B₂	251	239	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48610.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 46291.4 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/6-31G*

A	B	C
0.40065	0.02417	0.02349

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.497
C2	0.000	1.278	-0.345
C3	0.000	-1.278	-0.345
C4	0.000	2.557	0.496
C5	0.000	-2.557	0.496
C6	0.000	3.829	-0.354
C7	0.000	-3.829	-0.354
H8	-0.881	0.000	1.159
H9	0.881	0.000	1.159
H10	-0.880	1.279	-1.007
H11	0.880	1.279	-1.007
H12	0.880	-1.279	-1.007
H13	-0.880	-1.279	-1.007
H14	0.880	2.556	1.157
H15	-0.880	2.556	1.157
H16	-0.880	-2.556	1.157
H17	0.880	-2.556	1.157
H18	0.000	4.731	0.272
H19	0.887	3.869	-1.001
H20	-0.887	3.869	-1.001
H21	0.000	-4.731	0.272
H22	-0.887	-3.869	-1.001
H23	0.887	-3.869	-1.001

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		1.5304	1.5304	2.5574	2.5574	3.9225	3.9225	1.1018	1.1018	2.1616	2.1616	2.1616	2.1616	2.7823	2.7823	2.7823	2.7823	4.7360	4.2423	4.2423	4.7360	4.2423	4.2423
C2	1.5304		2.5566	1.5305	3.9267	2.5508	5.1074	2.1611	2.1611	1.1018	1.1018	2.7846	2.7846	2.1588	2.1588	4.2105	4.2105	3.5069	2.8155	2.8155	6.0404	5.2639	5.2639
C3	1.5304	2.5566		3.9267	1.5305	5.1074	2.5508	2.1611	2.1611	2.7846	2.7846	1.1018	1.1018	4.2105	4.2105	2.1588	2.1588	6.0404	5.2639	5.2639	3.5069	2.8155	2.8155
C4	2.5574	1.5305	3.9267		5.1149	1.5296	6.4428	2.7849	2.7849	2.1605	2.1605	4.2133	4.2133	1.1007	1.1007	5.2302	5.2302	2.1847	2.1785	2.1785	7.2915	6.6575	6.6575
C5	2.5574	3.9267	1.5305	5.1149		6.4428	1.5296	2.7849	2.7849	4.2133	4.2133	2.1605	2.1605	5.2302	5.2302	1.1007	1.1007	7.2915	6.6575	6.6575	2.1847	2.1785	2.1785
C6	3.9225	2.5508	5.1074	1.5296	6.4428		7.6582	4.2104	4.2104	2.7756	2.7756	5.2244	5.2244	2.1632	2.1632	6.6199	6.6199	1.0974	1.0981	1.0981	8.5826	7.7757	7.7757
C7	3.9225	5.1074	2.5508	6.4428	1.5296	7.6582		4.2104	4.2104	5.2244	5.2244	2.7756	2.7756	6.6199	6.6199	2.1632	2.1632	8.5826	7.7757	7.7757	1.0974	1.0981	1.0981
H8	1.1018	2.1611	2.1611	2.7849	2.7849	4.2104	4.2104		1.7610	2.5154	3.0706	3.0706	2.5154	3.1033	2.5556	2.5556	3.1033	4.8930	4.7703	4.4309	4.8930	4.4309	4.7703
H9	1.1018	2.1611	2.1611	2.7849	2.7849	4.2104	4.2104	1.7610		3.0706	2.5154	2.5154	3.0706	2.5556	3.1033	3.1033	2.5556	4.8930	4.4309	4.7703	4.8930	4.7703	4.4309
H10	2.1616	1.1018	2.7846	2.1605	4.2133	2.7756	5.2244	2.5154	3.0706		1.7610	3.1056	2.5581	3.0678	2.5124	4.4031	4.7420	3.7846	3.1351	2.5897	6.2069	5.1478	5.4426
H11	2.1616	1.1018	2.7846	2.1605	4.2133	2.7756	5.2244	3.0706	2.5154	1.7610		2.5581	3.1056	2.5124	3.0678	4.7420	4.4031	3.7846	2.5897	3.1351	6.2069	5.4426	5.1478
H12	2.1616	2.7846	1.1018	4.2133	2.1605	5.2244	2.7756	3.0706	2.5154	3.1056	2.5581		1.7610	4.4031	4.7420	3.0678	2.5124	6.2069	5.1478	5.4426	3.7846	3.1351	2.5897
H13	2.1616	2.7846	1.1018	4.2133	2.1605	5.2244	2.7756	2.5154	3.0706	2.5581	3.1056	1.7610		4.7420	4.4031	2.5124	3.0678	6.2069	5.4426	5.1478	3.7846	2.5897	3.1351
H14	2.7823	2.1588	4.2105	1.1007	5.2302	2.1632	6.6199	3.1033	2.5556	3.0678	2.5124	4.4031	4.7420		1.7599	5.4058	5.1113	2.5077	2.5261	3.0825	7.3924	7.0036	6.7772
H15	2.7823	2.1588	4.2105	1.1007	5.2302	2.1632	6.6199	2.5556	3.1033	2.5124	3.0678	4.7420	4.4031	1.7599		5.1113	5.4058	2.5077	3.0825	2.5261	7.3924	6.7772	7.0036
H16	2.7823	4.2105	2.1588	5.2302	1.1007	6.6199	2.1632	2.5556	3.1033	4.4031	4.7420	3.0678	2.5124	5.4058	5.1113		1.7599	7.3924	7.0036	6.7772	2.5077	2.5261	3.0825
H17	2.7823	4.2105	2.1588	5.2302	1.1007	6.6199	2.1632	3.1033	2.5556	4.7420	4.4031	2.5124	3.0678	5.1113	5.4058	1.7599		7.3924	6.7772	7.0036	2.5077	3.0825	2.5261
H18	4.7360	3.5069	6.0404	2.1847	7.2915	1.0974	8.5826	4.8930	4.8930	3.7846	3.7846	6.2069	6.2069	2.5077	2.5077	7.3924	7.3924		1.7743	1.7743	9.4612	8.7381	8.7381
H19	4.2423	2.8155	5.2639	2.1785	6.6575	1.0981	7.7757	4.7703	4.4309	3.1351	2.5897	5.1478	5.4426	2.5261	3.0825	7.0036	6.7772	1.7743		1.7731	8.7381	7.9381	7.7375
H20	4.2423	2.8155	5.2639	2.1785	6.6575	1.0981	7.7757	4.4309	4.7703	2.5897	3.1351	5.4426	5.1478	3.0825	2.5261	6.7772	7.0036	1.7743	1.7731		8.7381	7.7375	7.9381
H21	4.7360	6.0404	3.5069	7.2915	2.1847	8.5826	1.0974	4.8930	4.8930	6.2069	6.2069	3.7846	3.7846	7.3924	7.3924	2.5077	2.5077	9.4612	8.7381	8.7381		1.7743	1.7743
H22	4.2423	5.2639	2.8155	6.6575	2.1785	7.7757	1.0981	4.4309	4.7703	5.1478	5.4426	3.1351	2.5897	7.0036	6.7772	2.5261	3.0825	8.7381	7.9381	7.7375	1.7743		1.7731
H23	4.2423	5.2639	2.8155	6.6575	2.1785	7.7757	1.0981	4.7703	4.4309	5.4426	5.1478	2.5897	3.1351	6.7772	7.0036	3.0825	2.5261	8.7381	7.7375	7.9381	1.7743	1.7731

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.343	C1	C2	H10	109.334
C1	C2	H11	109.334	C1	C3	C5	113.343
C1	C3	H12	109.334	C1	C3	H13	109.334
C2	C1	C3	113.294	C2	C1	H8	109.298
C2	C1	H9	109.298	C2	C4	C6	112.937
C2	C4	H14	109.177	C2	C4	H15	109.177
C3	C1	H8	109.298	C3	C1	H9	109.298
C3	C5	C7	112.937	C3	C5	H16	109.177
C3	C5	H17	109.177	C4	C2	H10	109.241
C4	C2	H11	109.241	C4	C6	H18	111.474
C4	C6	H19	110.938	C4	C6	H20	110.938
C5	C3	H12	109.241	C5	C3	H13	109.241
C5	C7	H21	111.474	C5	C7	H22	110.938
C5	C7	H23	110.938	C6	C4	H14	109.584
C6	C4	H15	109.584	C7	C5	H16	109.584
C7	C5	H17	109.584	H8	C1	H9	106.105
H10	C2	H11	106.094	H12	C3	H13	106.094
H14	C4	H15	106.156	H16	C5	H17	106.156
H18	C6	H19	107.831	H18	C6	H20	107.831
H19	C6	H20	107.668	H21	C7	H22	107.831
H21	C7	H23	107.831	H22	C7	H23	107.668

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.301
2	C	-0.298
3	C	-0.298
4	C	-0.299
5	C	-0.299
6	C	-0.476
7	C	-0.476
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.152
15	H	0.152
16	H	0.152
17	H	0.152
18	H	0.160
19	H	0.155
20	H	0.155
21	H	0.160
22	H	0.155
23	H	0.155

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>	476.640
(<r²>)^1/2	21.832

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)