CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-276.035735
Energy at 298.15K	-276.052768
Nuclear repulsion energy	306.012503

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3035	3003	56.27
2	A₁	2962	2932	48.24
3	A₁	2953	2922	147.97
4	A₁	2941	2910	9.41
5	A₁	2933	2903	0.49
6	A₁	1481	1466	15.67
7	A₁	1470	1455	0.05
8	A₁	1454	1439	0.00
9	A₁	1448	1433	0.00
10	A₁	1375	1361	4.24
11	A₁	1358	1344	0.30
12	A₁	1279	1265	0.01
13	A₁	1130	1118	0.91
14	A₁	1056	1045	0.89
15	A₁	987	976	0.00
16	A₁	899	889	1.64
17	A₁	405	401	0.04
18	A₁	296	293	0.00
19	A₁	95	94	0.00
20	A₂	3028	2997	0.00
21	A₂	2985	2954	0.00
22	A₂	2959	2928	0.00
23	A₂	1469	1454	0.00
24	A₂	1308	1294	0.00
25	A₂	1298	1285	0.00
26	A₂	1209	1197	0.00
27	A₂	1007	997	0.00
28	A₂	828	819	0.00
29	A₂	719	711	0.00
30	A₂	236	234	0.00
31	A₂	144	142	0.00
32	A₂	82	82	0.00
33	B₁	3029	2997	145.27
34	B₁	2996	2965	118.10
35	B₁	2972	2941	0.07
36	B₁	2952	2921	0.11
37	B₁	1469	1454	19.00
38	B₁	1314	1301	0.97
39	B₁	1264	1251	0.12
40	B₁	1170	1157	0.09
41	B₁	919	910	0.91
42	B₁	754	746	1.63
43	B₁	714	706	6.37
44	B₁	239	236	0.00
45	B₁	147	146	0.00
46	B₁	67	66	0.00
47	B₂	3034	3003	37.67
48	B₂	2962	2931	54.62
49	B₂	2949	2919	0.04
50	B₂	2933	2903	0.00
51	B₂	1478	1462	2.10
52	B₂	1461	1446	1.38
53	B₂	1448	1433	0.13
54	B₂	1377	1362	3.27
55	B₂	1361	1347	1.34
56	B₂	1328	1314	1.25
57	B₂	1222	1210	0.70
58	B₂	1066	1055	4.24
59	B₂	1051	1041	1.96
60	B₂	1031	1020	0.09
61	B₂	867	858	2.76
62	B₂	470	465	0.07
63	B₂	236	234	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46554.8 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 46070.6 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/6-311G*

A	B	C
0.39998	0.02399	0.02332

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.495
C2	0.000	1.283	-0.343
C3	0.000	-1.283	-0.343
C4	0.000	2.568	0.494
C5	0.000	-2.568	0.494
C6	0.000	3.842	-0.353
C7	0.000	-3.842	-0.353
H8	-0.882	0.000	1.164
H9	0.882	0.000	1.164
H10	-0.882	1.284	-1.012
H11	0.882	1.284	-1.012
H12	0.882	-1.284	-1.012
H13	-0.882	-1.284	-1.012
H14	0.881	2.567	1.162
H15	-0.881	2.567	1.162
H16	-0.881	-2.567	1.162
H17	0.881	-2.567	1.162
H18	0.000	4.748	0.273
H19	0.888	3.891	-1.005
H20	-0.888	3.891	-1.005
H21	0.000	-4.748	0.273
H22	-0.888	-3.891	-1.005
H23	0.888	-3.891	-1.005

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		1.5328	1.5328	2.5679	2.5679	3.9351	3.9351	1.1066	1.1066	2.1673	2.1673	2.1673	2.1673	2.7945	2.7945	2.7945	2.7945	4.7537	4.2636	4.2636	4.7537	4.2636	4.2636
C2	1.5328		2.5665	1.5332	3.9410	2.5593	5.1257	2.1667	2.1667	1.1067	1.1067	2.7956	2.7956	2.1651	2.1651	4.2265	4.2265	3.5195	2.8331	2.8331	6.0630	5.2913	5.2913
C3	1.5328	2.5665		3.9410	1.5332	5.1257	2.5593	2.1667	2.1667	2.7956	2.7956	1.1067	1.1067	4.2265	4.2265	2.1651	2.1651	6.0630	5.2913	5.2913	3.5195	2.8331	2.8331
C4	2.5679	1.5332	3.9410		5.1358	1.5306	6.4662	2.7965	2.7965	2.1663	2.1663	4.2287	4.2287	1.1055	1.1055	5.2525	5.2525	2.1918	2.1877	2.1877	7.3197	6.6896	6.6896
C5	2.5679	3.9410	1.5332	5.1358		6.4662	1.5306	2.7965	2.7965	4.2287	4.2287	2.1663	2.1663	5.2525	5.2525	1.1055	1.1055	7.3197	6.6896	6.6896	2.1918	2.1877	2.1877
C6	3.9351	2.5593	5.1257	1.5306	6.4662		7.6850	4.2243	4.2243	2.7851	2.7851	5.2433	5.2433	2.1677	2.1677	6.6447	6.6447	1.1013	1.1025	1.1025	8.6137	7.8113	7.8113
C7	3.9351	5.1257	2.5593	6.4662	1.5306	7.6850		4.2243	4.2243	5.2433	5.2433	2.7851	2.7851	6.6447	6.6447	2.1677	2.1677	8.6137	7.8113	7.8113	1.1013	1.1025	1.1025
H8	1.1066	2.1667	2.1667	2.7965	2.7965	4.2243	4.2243		1.7637	2.5262	3.0809	3.0809	2.5262	3.1140	2.5669	2.5669	3.1140	4.9112	4.7932	4.4546	4.9112	4.4546	4.7932
H9	1.1066	2.1667	2.1667	2.7965	2.7965	4.2243	4.2243	1.7637		3.0809	2.5262	2.5262	3.0809	2.5669	3.1140	3.1140	2.5669	4.9112	4.4546	4.7932	4.9112	4.7932	4.4546
H10	2.1673	1.1067	2.7956	2.1663	4.2287	2.7851	5.2433	2.5262	3.0809		1.7634	3.1152	2.5680	3.0784	2.5237	4.4219	4.7603	3.7986	3.1506	2.6068	6.2304	5.1748	5.4690
H11	2.1673	1.1067	2.7956	2.1663	4.2287	2.7851	5.2433	3.0809	2.5262	1.7634		2.5680	3.1152	2.5237	3.0784	4.7603	4.4219	3.7986	2.6068	3.1506	6.2304	5.4690	5.1748
H12	2.1673	2.7956	1.1067	4.2287	2.1663	5.2433	2.7851	3.0809	2.5262	3.1152	2.5680		1.7634	4.4219	4.7603	3.0784	2.5237	6.2304	5.1748	5.4690	3.7986	3.1506	2.6068
H13	2.1673	2.7956	1.1067	4.2287	2.1663	5.2433	2.7851	2.5262	3.0809	2.5680	3.1152	1.7634		4.7603	4.4219	2.5237	3.0784	6.2304	5.4690	5.1748	3.7986	2.6068	3.1506
H14	2.7945	2.1651	4.2265	1.1055	5.2525	2.1677	6.6447	3.1140	2.5669	3.0784	2.5237	4.4219	4.7603		1.7623	5.4279	5.1338	2.5151	2.5393	3.0947	7.4217	7.0375	6.8115
H15	2.7945	2.1651	4.2265	1.1055	5.2525	2.1677	6.6447	2.5669	3.1140	2.5237	3.0784	4.7603	4.4219	1.7623		5.1338	5.4279	2.5151	3.0947	2.5393	7.4217	6.8115	7.0375
H16	2.7945	4.2265	2.1651	5.2525	1.1055	6.6447	2.1677	2.5669	3.1140	4.4219	4.7603	3.0784	2.5237	5.4279	5.1338		1.7623	7.4217	7.0375	6.8115	2.5151	2.5393	3.0947
H17	2.7945	4.2265	2.1651	5.2525	1.1055	6.6447	2.1677	3.1140	2.5669	4.7603	4.4219	2.5237	3.0784	5.1338	5.4279	1.7623		7.4217	6.8115	7.0375	2.5151	3.0947	2.5393
H18	4.7537	3.5195	6.0630	2.1918	7.3197	1.1013	8.6137	4.9112	4.9112	3.7986	3.7986	6.2304	6.2304	2.5151	2.5151	7.4217	7.4217		1.7769	1.7769	9.4969	8.7783	8.7783
H19	4.2636	2.8331	5.2913	2.1877	6.6896	1.1025	7.8113	4.7932	4.4546	3.1506	2.6068	5.1748	5.4690	2.5393	3.0947	7.0375	6.8115	1.7769		1.7757	8.7783	7.9816	7.7815
H20	4.2636	2.8331	5.2913	2.1877	6.6896	1.1025	7.8113	4.4546	4.7932	2.6068	3.1506	5.4690	5.1748	3.0947	2.5393	6.8115	7.0375	1.7769	1.7757		8.7783	7.7815	7.9816
H21	4.7537	6.0630	3.5195	7.3197	2.1918	8.6137	1.1013	4.9112	4.9112	6.2304	6.2304	3.7986	3.7986	7.4217	7.4217	2.5151	2.5151	9.4969	8.7783	8.7783		1.7769	1.7769
H22	4.2636	5.2913	2.8331	6.6896	2.1877	7.8113	1.1025	4.4546	4.7932	5.1748	5.4690	3.1506	2.6068	7.0375	6.8115	2.5393	3.0947	8.7783	7.9816	7.7815	1.7769		1.7757
H23	4.2636	5.2913	2.8331	6.6896	2.1877	7.8113	1.1025	4.7932	4.4546	5.4690	5.1748	2.6068	3.1506	6.8115	7.0375	3.0947	2.5393	8.7783	7.7815	7.9816	1.7769	1.7757

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.768	C1	C2	H10	109.335
C1	C2	H11	109.335	C1	C3	C5	113.768
C1	C3	H12	109.335	C1	C3	H13	109.335
C2	C1	C3	113.693	C2	C1	H8	109.292
C2	C1	H9	109.292	C2	C4	C6	113.304
C2	C4	H14	109.201	C2	C4	H15	109.201
C3	C1	H8	109.292	C3	C1	H9	109.292
C3	C5	C7	113.304	C3	C5	H16	109.201
C3	C5	H17	109.201	C4	C2	H10	109.225
C4	C2	H11	109.225	C4	C6	H18	111.730
C4	C6	H19	111.334	C4	C6	H20	111.334
C5	C3	H12	109.225	C5	C3	H13	109.225
C5	C7	H21	111.730	C5	C7	H22	111.334
C5	C7	H23	111.334	C6	C4	H14	109.579
C6	C4	H15	109.579	C7	C5	H16	109.579
C7	C5	H17	109.579	H8	C1	H9	105.670
H10	C2	H11	105.634	H12	C3	H13	105.634
H14	C4	H15	105.695	H16	C5	H17	105.695
H18	C6	H19	107.468	H18	C6	H20	107.468
H19	C6	H20	107.279	H21	C7	H22	107.468
H21	C7	H23	107.468	H22	C7	H23	107.279

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.408
2	C	-0.406
3	C	-0.406
4	C	-0.417
5	C	-0.417
6	C	-0.637
7	C	-0.637
8	H	0.204
9	H	0.204
10	H	0.204
11	H	0.204
12	H	0.204
13	H	0.204
14	H	0.207
15	H	0.207
16	H	0.207
17	H	0.207
18	H	0.215
19	H	0.211
20	H	0.211
21	H	0.215
22	H	0.211
23	H	0.211

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	0.081	0.081
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.131	0.000	0.000
y	0.000	-50.299	0.000
z	0.000	0.000	-49.722

Traceless
	x	y	z
x	1.880	0.000	0.000
y	0.000	-1.372	0.000
z	0.000	0.000	-0.508

Polar
3z²-r²	-1.015
x²-y²	2.168
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	10.909	0.000	0.000
y	0.000	15.616	0.000
z	0.000	0.000	11.574

<r²> (average value of r²) Å²

<r²>	480.135
(<r²>)^1/2	21.912

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: PBEPBE/6-311G*

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)