CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-276.003517
Energy at 298.15K	-276.020528
Nuclear repulsion energy	305.929516

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	3020	38.41
2	A₁	2971	2940	34.82
3	A₁	2959	2929	119.16
4	A₁	2947	2917	10.39
5	A₁	2939	2908	0.30
6	A₁	1466	1450	5.03
7	A₁	1453	1438	0.39
8	A₁	1437	1422	0.01
9	A₁	1432	1417	0.00
10	A₁	1359	1345	1.69
11	A₁	1348	1334	0.46
12	A₁	1270	1256	0.03
13	A₁	1126	1114	0.77
14	A₁	1057	1046	0.57
15	A₁	986	976	0.00
16	A₁	894	885	1.45
17	A₁	400	396	0.08
18	A₁	296	293	0.01
19	A₁	93	92	0.01
20	A₂	3044	3013	0.00
21	A₂	2998	2967	0.00
22	A₂	2972	2941	0.00
23	A₂	1449	1434	0.00
24	A₂	1290	1277	0.00
25	A₂	1283	1270	0.00
26	A₂	1201	1188	0.00
27	A₂	993	983	0.00
28	A₂	820	811	0.00
29	A₂	718	710	0.00
30	A₂	238	236	0.00
31	A₂	144	142	0.00
32	A₂	86	85	0.00
33	B₁	3044	3013	93.54
34	B₁	3007	2976	101.93
35	B₁	2985	2954	0.01
36	B₁	2964	2933	0.07
37	B₁	1449	1434	11.24
38	B₁	1296	1283	0.69
39	B₁	1251	1238	0.07
40	B₁	1167	1155	0.10
41	B₁	909	899	0.88
42	B₁	750	742	1.45
43	B₁	713	706	6.54
44	B₁	240	237	0.00
45	B₁	151	150	0.00
46	B₁	67	66	0.01
47	B₂	3051	3020	28.16
48	B₂	2970	2940	44.34
49	B₂	2956	2926	0.13
50	B₂	2940	2910	0.01
51	B₂	1461	1446	0.67
52	B₂	1444	1429	0.73
53	B₂	1431	1417	0.39
54	B₂	1361	1347	0.18
55	B₂	1349	1335	0.96
56	B₂	1319	1306	3.13
57	B₂	1212	1200	6.51
58	B₂	1064	1054	1.19
59	B₂	1049	1039	1.67
60	B₂	1031	1020	0.05
61	B₂	865	856	2.34
62	B₂	466	461	0.08
63	B₂	233	230	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46456.7 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 45978.2 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 PBEPBE/6-31G(2df,p)

A	B	C
0.39903	0.02399	0.02332

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.283	-0.344
C3	0.000	-1.283	-0.344
C4	0.000	2.567	0.495
C5	0.000	-2.567	0.495
C6	0.000	3.843	-0.354
C7	0.000	-3.843	-0.354
H8	-0.883	0.000	1.165
H9	0.883	0.000	1.165
H10	-0.882	1.284	-1.013
H11	0.882	1.284	-1.013
H12	0.882	-1.284	-1.013
H13	-0.882	-1.284	-1.013
H14	0.882	2.565	1.163
H15	-0.882	2.565	1.163
H16	-0.882	-2.565	1.163
H17	0.882	-2.565	1.163
H18	0.000	4.749	0.273
H19	0.889	3.887	-1.006
H20	-0.889	3.887	-1.006
H21	0.000	-4.749	0.273
H22	-0.889	-3.887	-1.006
H23	0.889	-3.887	-1.006

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		1.5334	1.5334	2.5673	2.5673	3.9353	3.9353	1.1073	1.1073	2.1687	2.1687	2.1687	2.1687	2.7931	2.7931	2.7931	2.7931	4.7541	4.2610	4.2610	4.7541	4.2610	4.2610
C2	1.5334		2.5662	1.5339	3.9407	2.5595	5.1257	2.1681	2.1681	1.1074	1.1074	2.7956	2.7956	2.1658	2.1658	4.2255	4.2255	3.5203	2.8302	2.8302	6.0635	5.2878	5.2878
C3	1.5334	2.5662		3.9407	1.5339	5.1257	2.5595	2.1681	2.1681	2.7956	2.7956	1.1074	1.1074	4.2255	4.2255	2.1658	2.1658	6.0635	5.2878	5.2878	3.5203	2.8302	2.8302
C4	2.5673	1.5339	3.9407		5.1346	1.5319	6.4658	2.7961	2.7961	2.1679	2.1679	4.2289	4.2289	1.1062	1.1062	5.2500	5.2500	2.1928	2.1875	2.1875	7.3195	6.6861	6.6861
C5	2.5673	3.9407	1.5339	5.1346		6.4658	1.5319	2.7961	2.7961	4.2289	4.2289	2.1679	2.1679	5.2500	5.2500	1.1062	1.1062	7.3195	6.6861	6.6861	2.1928	2.1875	2.1875
C6	3.9353	2.5595	5.1257	1.5319	6.4658		7.6851	4.2248	4.2248	2.7858	2.7858	5.2434	5.2434	2.1702	2.1702	6.6432	6.6432	1.1020	1.1034	1.1034	8.6143	7.8081	7.8081
C7	3.9353	5.1257	2.5595	6.4658	1.5319	7.6851		4.2248	4.2248	5.2434	5.2434	2.7858	2.7858	6.6432	6.6432	2.1702	2.1702	8.6143	7.8081	7.8081	1.1020	1.1034	1.1034
H8	1.1073	2.1681	2.1681	2.7961	2.7961	4.2248	4.2248		1.7652	2.5277	3.0830	3.0830	2.5277	3.1133	2.5649	2.5649	3.1133	4.9117	4.7916	4.4521	4.9117	4.4521	4.7916
H9	1.1073	2.1681	2.1681	2.7961	2.7961	4.2248	4.2248	1.7652		3.0830	2.5277	2.5277	3.0830	2.5649	3.1133	3.1133	2.5649	4.9117	4.4521	4.7916	4.9117	4.7916	4.4521
H10	2.1687	1.1074	2.7956	2.1679	4.2289	2.7858	5.2434	2.5277	3.0830		1.7649	3.1157	2.5676	3.0802	2.5247	4.4210	4.7601	3.8000	3.1489	2.6035	6.2311	5.1711	5.4661
H11	2.1687	1.1074	2.7956	2.1679	4.2289	2.7858	5.2434	3.0830	2.5277	1.7649		2.5676	3.1157	2.5247	3.0802	4.7601	4.4210	3.8000	2.6035	3.1489	6.2311	5.4661	5.1711
H12	2.1687	2.7956	1.1074	4.2289	2.1679	5.2434	2.7858	3.0830	2.5277	3.1157	2.5676		1.7649	4.4210	4.7601	3.0802	2.5247	6.2311	5.1711	5.4661	3.8000	3.1489	2.6035
H13	2.1687	2.7956	1.1074	4.2289	2.1679	5.2434	2.7858	2.5277	3.0830	2.5676	3.1157	1.7649		4.7601	4.4210	2.5247	3.0802	6.2311	5.4661	5.1711	3.8000	2.6035	3.1489
H14	2.7931	2.1658	4.2255	1.1062	5.2500	2.1702	6.6432	3.1133	2.5649	3.0802	2.5247	4.4210	4.7601		1.7641	5.4246	5.1297	2.5177	2.5400	3.0963	7.4202	7.0334	6.8068
H15	2.7931	2.1658	4.2255	1.1062	5.2500	2.1702	6.6432	2.5649	3.1133	2.5247	3.0802	4.7601	4.4210	1.7641		5.1297	5.4246	2.5177	3.0963	2.5400	7.4202	6.8068	7.0334
H16	2.7931	4.2255	2.1658	5.2500	1.1062	6.6432	2.1702	2.5649	3.1133	4.4210	4.7601	3.0802	2.5247	5.4246	5.1297		1.7641	7.4202	7.0334	6.8068	2.5177	2.5400	3.0963
H17	2.7931	4.2255	2.1658	5.2500	1.1062	6.6432	2.1702	3.1133	2.5649	4.7601	4.4210	2.5247	3.0802	5.1297	5.4246	1.7641		7.4202	6.8068	7.0334	2.5177	3.0963	2.5400
H18	4.7541	3.5203	6.0635	2.1928	7.3195	1.1020	8.6143	4.9117	4.9117	3.8000	3.8000	6.2311	6.2311	2.5177	2.5177	7.4202	7.4202		1.7801	1.7801	9.4977	8.7755	8.7755
H19	4.2610	2.8302	5.2878	2.1875	6.6861	1.1034	7.8081	4.7916	4.4521	3.1489	2.6035	5.1711	5.4661	2.5400	3.0963	7.0334	6.8068	1.7801		1.7776	8.7755	7.9752	7.7746
H20	4.2610	2.8302	5.2878	2.1875	6.6861	1.1034	7.8081	4.4521	4.7916	2.6035	3.1489	5.4661	5.1711	3.0963	2.5400	6.8068	7.0334	1.7801	1.7776		8.7755	7.7746	7.9752
H21	4.7541	6.0635	3.5203	7.3195	2.1928	8.6143	1.1020	4.9117	4.9117	6.2311	6.2311	3.8000	3.8000	7.4202	7.4202	2.5177	2.5177	9.4977	8.7755	8.7755		1.7801	1.7801
H22	4.2610	5.2878	2.8302	6.6861	2.1875	7.8081	1.1034	4.4521	4.7916	5.1711	5.4661	3.1489	2.6035	7.0334	6.8068	2.5400	3.0963	8.7755	7.9752	7.7746	1.7801		1.7776
H23	4.2610	5.2878	2.8302	6.6861	2.1875	7.8081	1.1034	4.7916	4.4521	5.4661	5.1711	2.6035	3.1489	6.8068	7.0334	3.0963	2.5400	8.7755	7.7746	7.9752	1.7801	1.7776

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.642	C1	C2	H10	109.351
C1	C2	H11	109.351	C1	C3	C5	113.642
C1	C3	H12	109.351	C1	C3	H13	109.351
C2	C1	C3	113.597	C2	C1	H8	109.311
C2	C1	H9	109.311	C2	C4	C6	113.201
C2	C4	H14	109.162	C2	C4	H15	109.162
C3	C1	H8	109.311	C3	C1	H9	109.311
C3	C5	C7	113.201	C3	C5	H16	109.162
C3	C5	H17	109.162	C4	C2	H10	109.262
C4	C2	H11	109.262	C4	C6	H18	111.683
C4	C6	H19	111.176	C4	C6	H20	111.176
C5	C3	H12	109.262	C5	C3	H13	109.262
C5	C7	H21	111.683	C5	C7	H22	111.176
C5	C7	H23	111.176	C6	C4	H14	109.644
C6	C4	H15	109.644	C7	C5	H16	109.644
C7	C5	H17	109.644	H8	C1	H9	105.700
H10	C2	H11	105.667	H12	C3	H13	105.667
H14	C4	H15	105.755	H16	C5	H17	105.755
H18	C6	H19	107.637	H18	C6	H20	107.637
H19	C6	H20	107.327	H21	C7	H22	107.637
H21	C7	H23	107.637	H22	C7	H23	107.327

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.200
2	C	-0.183
3	C	-0.183
4	C	-0.190
5	C	-0.190
6	C	-0.412
7	C	-0.412
8	H	0.102
9	H	0.102
10	H	0.101
11	H	0.101
12	H	0.101
13	H	0.101
14	H	0.105
15	H	0.105
16	H	0.105
17	H	0.105
18	H	0.121
19	H	0.124
20	H	0.124
21	H	0.121
22	H	0.124
23	H	0.124

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.059	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.006	0.000	0.000
y	0.000	-48.979	0.000
z	0.000	0.000	-48.217

Traceless
	x	y	z
x	1.593	0.000	0.000
y	0.000	-1.368	0.000
z	0.000	0.000	-0.225

Polar
3z²-r²	-0.450
x²-y²	1.974
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.402	0.000	0.000
y	0.000	15.117	0.000
z	0.000	0.000	10.857

<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: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)