CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-276.134662
Energy at 298.15K	-276.151770
Nuclear repulsion energy	303.176136

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	3009	65.48
2	A₁	2959	2937	34.63
3	A₁	2946	2924	170.90
4	A₁	2934	2912	4.70
5	A₁	2927	2905	0.25
6	A₁	1526	1514	4.92
7	A₁	1511	1500	1.29
8	A₁	1500	1488	0.06
9	A₁	1495	1483	0.02
10	A₁	1420	1409	1.80
11	A₁	1375	1364	0.80
12	A₁	1324	1314	0.03
13	A₁	1138	1129	1.28
14	A₁	1039	1031	0.41
15	A₁	965	958	0.07
16	A₁	905	898	1.32
17	A₁	412	409	0.10
18	A₁	295	292	0.01
19	A₁	98	97	0.02
20	A₂	3028	3005	0.00
21	A₂	2981	2958	0.00
22	A₂	2953	2930	0.00
23	A₂	1507	1495	0.00
24	A₂	1321	1311	0.00
25	A₂	1313	1303	0.00
26	A₂	1239	1230	0.00
27	A₂	1032	1024	0.00
28	A₂	856	849	0.00
29	A₂	747	741	0.00
30	A₂	235	233	0.00
31	A₂	141	140	0.00
32	A₂	83	83	0.00
33	B₁	3029	3006	172.95
34	B₁	2995	2973	120.11
35	B₁	2965	2943	0.96
36	B₁	2947	2924	0.01
37	B₁	1507	1495	12.55
38	B₁	1326	1316	0.61
39	B₁	1286	1277	0.05
40	B₁	1206	1196	0.15
41	B₁	946	939	1.10
42	B₁	783	777	1.78
43	B₁	739	733	6.41
44	B₁	236	235	0.00
45	B₁	147	146	0.00
46	B₁	66	65	0.00
47	B₂	3031	3008	42.39
48	B₂	2959	2936	57.67
49	B₂	2942	2919	0.07
50	B₂	2927	2905	0.02
51	B₂	1519	1508	0.67
52	B₂	1505	1493	1.88
53	B₂	1495	1484	0.32
54	B₂	1420	1409	0.78
55	B₂	1368	1358	0.00
56	B₂	1362	1351	3.69
57	B₂	1269	1260	2.95
58	B₂	1080	1072	7.26
59	B₂	1038	1030	0.13
60	B₂	1009	1002	0.12
61	B₂	861	854	1.84
62	B₂	475	471	0.10
63	B₂	241	240	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46955.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 46598.9 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 BLYP/6-31G

A	B	C
0.39436	0.02346	0.02280

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.501
C2	0.000	1.298	-0.350
C3	0.000	-1.298	-0.350
C4	0.000	2.597	0.501
C5	0.000	-2.597	0.501
C6	0.000	3.888	-0.356
C7	0.000	-3.888	-0.356
H8	-0.887	0.000	1.167
H9	0.887	0.000	1.167
H10	-0.887	1.299	-1.015
H11	0.887	1.299	-1.015
H12	0.887	-1.299	-1.015
H13	-0.887	-1.299	-1.015
H14	0.886	2.595	1.166
H15	-0.886	2.595	1.166
H16	-0.886	-2.595	1.166
H17	0.886	-2.595	1.166
H18	0.000	4.792	0.277
H19	0.892	3.932	-1.007
H20	-0.892	3.932	-1.007
H21	0.000	-4.792	0.277
H22	-0.892	-3.932	-1.007
H23	0.892	-3.932	-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		1.5519	1.5519	2.5970	2.5970	3.9809	3.9809	1.1087	1.1087	2.1848	2.1848	2.1848	2.1848	2.8220	2.8220	2.8220	2.8220	4.7971	4.3047	4.3047	4.7971	4.3047	4.3047
C2	1.5519		2.5964	1.5523	3.9869	2.5894	5.1857	2.1840	2.1840	1.1088	1.1088	2.8243	2.8243	2.1828	2.1828	4.2711	4.2711	3.5494	2.8574	2.8574	6.1222	5.3463	5.3463
C3	1.5519	2.5964		3.9869	1.5523	5.1857	2.5894	2.1840	2.1840	2.8243	2.8243	1.1088	1.1088	4.2711	4.2711	2.1828	2.1828	6.1222	5.3463	5.3463	3.5494	2.8574	2.8574
C4	2.5970	1.5523	3.9869		5.1940	1.5491	6.5409	2.8239	2.8239	2.1837	2.1837	4.2738	4.2738	1.1079	1.1079	5.3094	5.3094	2.2062	2.2025	2.2025	7.3923	6.7600	6.7600
C5	2.5970	3.9869	1.5523	5.1940		6.5409	1.5491	2.8239	2.8239	4.2738	4.2738	2.1837	2.1837	5.3094	5.3094	1.1079	1.1079	7.3923	6.7600	6.7600	2.2062	2.2025	2.2025
C6	3.9809	2.5894	5.1857	1.5491	6.5409		7.7751	4.2683	4.2683	2.8142	2.8142	5.3032	5.3032	2.1843	2.1843	6.7180	6.7180	1.1039	1.1050	1.1050	8.7025	7.8971	7.8971
C7	3.9809	5.1857	2.5894	6.5409	1.5491	7.7751		4.2683	4.2683	5.3032	5.3032	2.8142	2.8142	6.7180	6.7180	2.1843	2.1843	8.7025	7.8971	7.8971	1.1039	1.1050	1.1050
H8	1.1087	2.1840	2.1840	2.8239	2.8239	4.2683	4.2683		1.7732	2.5396	3.0974	3.0974	2.5396	3.1429	2.5955	2.5955	3.1429	4.9538	4.8321	4.4930	4.9538	4.4930	4.8321
H9	1.1087	2.1840	2.1840	2.8239	2.8239	4.2683	4.2683	1.7732		3.0974	2.5396	2.5396	3.0974	2.5955	3.1429	3.1429	2.5955	4.9538	4.4930	4.8321	4.9538	4.8321	4.4930
H10	2.1848	1.1088	2.8243	2.1837	4.2738	2.8142	5.3032	2.5396	3.0974		1.7731	3.1459	2.5986	3.0952	2.5374	4.4641	4.8031	3.8281	3.1769	2.6327	6.2896	5.2313	5.5252
H11	2.1848	1.1088	2.8243	2.1837	4.2738	2.8142	5.3032	3.0974	2.5396	1.7731		2.5986	3.1459	2.5374	3.0952	4.8031	4.4641	3.8281	2.6327	3.1769	6.2896	5.5252	5.2313
H12	2.1848	2.8243	1.1088	4.2738	2.1837	5.3032	2.8142	3.0974	2.5396	3.1459	2.5986		1.7731	4.4641	4.8031	3.0952	2.5374	6.2896	5.2313	5.5252	3.8281	3.1769	2.6327
H13	2.1848	2.8243	1.1088	4.2738	2.1837	5.3032	2.8142	2.5396	3.0974	2.5986	3.1459	1.7731		4.8031	4.4641	2.5374	3.0952	6.2896	5.5252	5.2313	3.8281	2.6327	3.1769
H14	2.8220	2.1828	4.2711	1.1079	5.3094	2.1843	6.7180	3.1429	2.5955	3.0952	2.5374	4.4641	4.8031		1.7718	5.4850	5.1909	2.5297	2.5514	3.1096	7.4932	7.1057	6.8798
H15	2.8220	2.1828	4.2711	1.1079	5.3094	2.1843	6.7180	2.5955	3.1429	2.5374	3.0952	4.8031	4.4641	1.7718		5.1909	5.4850	2.5297	3.1096	2.5514	7.4932	6.8798	7.1057
H16	2.8220	4.2711	2.1828	5.3094	1.1079	6.7180	2.1843	2.5955	3.1429	4.4641	4.8031	3.0952	2.5374	5.4850	5.1909		1.7718	7.4932	7.1057	6.8798	2.5297	2.5514	3.1096
H17	2.8220	4.2711	2.1828	5.3094	1.1079	6.7180	2.1843	3.1429	2.5955	4.8031	4.4641	2.5374	3.0952	5.1909	5.4850	1.7718		7.4932	6.8798	7.1057	2.5297	3.1096	2.5514
H18	4.7971	3.5494	6.1222	2.2062	7.3923	1.1039	8.7025	4.9538	4.9538	3.8281	3.8281	6.2896	6.2896	2.5297	2.5297	7.4932	7.4932		1.7843	1.7843	9.5838	8.8629	8.8629
H19	4.3047	2.8574	5.3463	2.2025	6.7600	1.1050	7.8971	4.8321	4.4930	3.1769	2.6327	5.2313	5.5252	2.5514	3.1096	7.1057	6.8798	1.7843		1.7833	8.8629	8.0636	7.8640
H20	4.3047	2.8574	5.3463	2.2025	6.7600	1.1050	7.8971	4.4930	4.8321	2.6327	3.1769	5.5252	5.2313	3.1096	2.5514	6.8798	7.1057	1.7843	1.7833		8.8629	7.8640	8.0636
H21	4.7971	6.1222	3.5494	7.3923	2.2062	8.7025	1.1039	4.9538	4.9538	6.2896	6.2896	3.8281	3.8281	7.4932	7.4932	2.5297	2.5297	9.5838	8.8629	8.8629		1.7843	1.7843
H22	4.3047	5.3463	2.8574	6.7600	2.2025	7.8971	1.1050	4.4930	4.8321	5.2313	5.5252	3.1769	2.6327	7.1057	6.8798	2.5514	3.1096	8.8629	8.0636	7.8640	1.7843		1.7833
H23	4.3047	5.3463	2.8574	6.7600	2.2025	7.8971	1.1050	4.8321	4.4930	5.5252	5.2313	2.6327	3.1769	6.8798	7.1057	3.1096	2.5514	8.8629	7.8640	8.0636	1.7843	1.7833

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.568	C1	C2	H10	109.265
C1	C2	H11	109.265	C1	C3	C5	113.568
C1	C3	H12	109.265	C1	C3	H13	109.265
C2	C1	C3	113.547	C2	C1	H8	109.210
C2	C1	H9	109.210	C2	C4	C6	113.213
C2	C4	H14	109.130	C2	C4	H15	109.130
C3	C1	H8	109.210	C3	C1	H9	109.210
C3	C5	C7	113.213	C3	C5	H16	109.130
C3	C5	H17	109.130	C4	C2	H10	109.150
C4	C2	H11	109.150	C4	C6	H18	111.426
C4	C6	H19	111.067	C4	C6	H20	111.067
C5	C3	H12	109.150	C5	C3	H13	109.150
C5	C7	H21	111.426	C5	C7	H22	111.067
C5	C7	H23	111.067	C6	C4	H14	109.472
C6	C4	H15	109.472	C7	C5	H16	109.472
C7	C5	H17	109.472	H8	C1	H9	106.191
H10	C2	H11	106.178	H12	C3	H13	106.178
H14	C4	H15	106.180	H16	C5	H17	106.180
H18	C6	H19	107.759	H18	C6	H20	107.759
H19	C6	H20	107.589	H21	C7	H22	107.759
H21	C7	H23	107.759	H22	C7	H23	107.589

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.204
2	C	-0.197
3	C	-0.197
4	C	-0.199
5	C	-0.199
6	C	-0.366
7	C	-0.366
8	H	0.102
9	H	0.102
10	H	0.102
11	H	0.102
12	H	0.102
13	H	0.102
14	H	0.106
15	H	0.106
16	H	0.106
17	H	0.106
18	H	0.114
19	H	0.117
20	H	0.117
21	H	0.114
22	H	0.117
23	H	0.117

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	0.040	0.040
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.869	0.000	0.000
y	0.000	-49.142	0.000
z	0.000	0.000	-48.800

Traceless
	x	y	z
x	1.103	0.000	0.000
y	0.000	-0.808	0.000
z	0.000	0.000	-0.294

Polar
3z²-r²	-0.589
x²-y²	1.274
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	10.193	0.000	0.000
y	0.000	14.180	0.000
z	0.000	0.000	10.431

<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: BLYP/6-31G

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)