CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-276.237257
Energy at 298.15K	-276.254385
Nuclear repulsion energy	307.907020

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	2998	46.88
2	A₁	3052	2920	32.91
3	A₁	3046	2914	145.82
4	A₁	3036	2904	21.52
5	A₁	3029	2897	0.43
6	A₁	1510	1444	13.07
7	A₁	1500	1435	0.39
8	A₁	1488	1424	0.05
9	A₁	1483	1419	0.00
10	A₁	1410	1349	4.24
11	A₁	1395	1335	0.01
12	A₁	1303	1247	0.03
13	A₁	1160	1110	0.77
14	A₁	1086	1039	0.96
15	A₁	1016	972	0.01
16	A₁	919	880	1.42
17	A₁	406	389	0.02
18	A₁	301	288	0.00
19	A₁	95	90	0.00
20	A₂	3129	2993	0.00
21	A₂	3089	2955	0.00
22	A₂	3064	2931	0.00
23	A₂	1497	1432	0.00
24	A₂	1324	1266	0.00
25	A₂	1318	1261	0.00
26	A₂	1234	1181	0.00
27	A₂	1021	977	0.00
28	A₂	841	804	0.00
29	A₂	733	701	0.00
30	A₂	239	229	0.00
31	A₂	142	136	0.00
32	A₂	78	75	0.00
33	B₁	3129	2993	117.39
34	B₁	3097	2963	115.65
35	B₁	3077	2944	0.00
36	B₁	3056	2923	0.11
37	B₁	1497	1432	18.43
38	B₁	1331	1273	1.16
39	B₁	1286	1230	0.25
40	B₁	1198	1146	0.04
41	B₁	933	893	0.78
42	B₁	768	734	1.30
43	B₁	728	696	4.71
44	B₁	241	231	0.00
45	B₁	146	140	0.00
46	B₁	66	63	0.00
47	B₂	3134	2998	33.21
48	B₂	3052	2919	55.62
49	B₂	3044	2912	0.00
50	B₂	3029	2898	0.00
51	B₂	1506	1441	1.79
52	B₂	1492	1428	1.63
53	B₂	1483	1418	0.22
54	B₂	1410	1349	2.24
55	B₂	1406	1345	1.90
56	B₂	1358	1299	1.31
57	B₂	1245	1191	1.35
58	B₂	1095	1047	2.30
59	B₂	1080	1033	2.31
60	B₂	1059	1013	0.04
61	B₂	890	851	2.76
62	B₂	475	454	0.07
63	B₂	236	225	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47811.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 45736.3 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 B1B95/6-31+G**

A	B	C
0.40470	0.02428	0.02360

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.493
C2	0.000	1.276	-0.342
C3	0.000	-1.276	-0.342
C4	0.000	2.552	0.493
C5	0.000	-2.552	0.493
C6	0.000	3.820	-0.352
C7	0.000	-3.820	-0.352
H8	-0.877	0.000	1.154
H9	0.877	0.000	1.154
H10	-0.877	1.277	-1.003
H11	0.877	1.277	-1.003
H12	0.877	-1.277	-1.003
H13	-0.877	-1.277	-1.003
H14	0.876	2.550	1.152
H15	-0.876	2.550	1.152
H16	-0.876	-2.550	1.152
H17	0.876	-2.550	1.152
H18	0.000	4.719	0.271
H19	0.882	3.863	-0.998
H20	-0.882	3.863	-0.998
H21	0.000	-4.719	0.271
H22	-0.882	-3.863	-0.998
H23	0.882	-3.863	-0.998

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		1.5248	1.5248	2.5522	2.5522	3.9127	3.9127	1.0978	1.0978	2.1532	2.1532	2.1532	2.1532	2.7761	2.7761	2.7761	2.7761	4.7243	4.2341	4.2341	4.7243	4.2341	4.2341
C2	1.5248		2.5515	1.5251	3.9178	2.5447	5.0961	2.1526	2.1526	1.0979	1.0979	2.7784	2.7784	2.1507	2.1507	4.2000	4.2000	3.4974	2.8116	2.8116	6.0260	5.2555	5.2555
C3	1.5248	2.5515		3.9178	1.5251	5.0961	2.5447	2.1526	2.1526	2.7784	2.7784	1.0979	1.0979	4.2000	4.2000	2.1507	2.1507	6.0260	5.2555	5.2555	3.4974	2.8116	2.8116
C4	2.5522	1.5251	3.9178		5.1044	1.5237	6.4283	2.7784	2.7784	2.1523	2.1523	4.2029	4.2029	1.0967	1.0967	5.2191	5.2191	2.1782	2.1724	2.1724	7.2746	6.6453	6.6453
C5	2.5522	3.9178	1.5251	5.1044		6.4283	1.5237	2.7784	2.7784	4.2029	4.2029	2.1523	2.1523	5.2191	5.2191	1.0967	1.0967	7.2746	6.6453	6.6453	2.1782	2.1724	2.1724
C6	3.9127	2.5447	5.0961	1.5237	6.4283		7.6407	4.1990	4.1990	2.7683	2.7683	5.2125	5.2125	2.1548	2.1548	6.6044	6.6044	1.0932	1.0943	1.0943	8.5621	7.7612	7.7612
C7	3.9127	5.0961	2.5447	6.4283	1.5237	7.6407		4.1990	4.1990	5.2125	5.2125	2.7683	2.7683	6.6044	6.6044	2.1548	2.1548	8.5621	7.7612	7.7612	1.0932	1.0943	1.0943
H8	1.0978	2.1526	2.1526	2.7784	2.7784	4.1990	4.1990		1.7536	2.5062	3.0587	3.0587	2.5062	3.0947	2.5504	2.5504	3.0947	4.8804	4.7592	4.4222	4.8804	4.4222	4.7592
H9	1.0978	2.1526	2.1526	2.7784	2.7784	4.1990	4.1990	1.7536		3.0587	2.5062	2.5062	3.0587	2.5504	3.0947	3.0947	2.5504	4.8804	4.4222	4.7592	4.8804	4.7592	4.4222
H10	2.1532	1.0979	2.7784	2.1523	4.2029	2.7683	5.2125	2.5062	3.0587		1.7534	3.0972	2.5530	3.0562	2.5036	4.3921	4.7289	3.7737	3.1284	2.5870	6.1917	5.1400	5.4327
H11	2.1532	1.0979	2.7784	2.1523	4.2029	2.7683	5.2125	3.0587	2.5062	1.7534		2.5530	3.0972	2.5036	3.0562	4.7289	4.3921	3.7737	2.5870	3.1284	6.1917	5.4327	5.1400
H12	2.1532	2.7784	1.0979	4.2029	2.1523	5.2125	2.7683	3.0587	2.5062	3.0972	2.5530		1.7534	4.3921	4.7289	3.0562	2.5036	6.1917	5.1400	5.4327	3.7737	3.1284	2.5870
H13	2.1532	2.7784	1.0979	4.2029	2.1523	5.2125	2.7683	2.5062	3.0587	2.5530	3.0972	1.7534		4.7289	4.3921	2.5036	3.0562	6.1917	5.4327	5.1400	3.7737	2.5870	3.1284
H14	2.7761	2.1507	4.2000	1.0967	5.2191	2.1548	6.6044	3.0947	2.5504	3.0562	2.5036	4.3921	4.7289		1.7523	5.3934	5.1009	2.4996	2.5193	3.0723	7.3750	6.9895	6.7647
H15	2.7761	2.1507	4.2000	1.0967	5.2191	2.1548	6.6044	2.5504	3.0947	2.5036	3.0562	4.7289	4.3921	1.7523		5.1009	5.3934	2.4996	3.0723	2.5193	7.3750	6.7647	6.9895
H16	2.7761	4.2000	2.1507	5.2191	1.0967	6.6044	2.1548	2.5504	3.0947	4.3921	4.7289	3.0562	2.5036	5.3934	5.1009		1.7523	7.3750	6.9895	6.7647	2.4996	2.5193	3.0723
H17	2.7761	4.2000	2.1507	5.2191	1.0967	6.6044	2.1548	3.0947	2.5504	4.7289	4.3921	2.5036	3.0562	5.1009	5.3934	1.7523		7.3750	6.7647	6.9895	2.4996	3.0723	2.5193
H18	4.7243	3.4974	6.0260	2.1782	7.2746	1.0932	8.5621	4.8804	4.8804	3.7737	3.7737	6.1917	6.1917	2.4996	2.4996	7.3750	7.3750		1.7661	1.7661	9.4380	8.7204	8.7204
H19	4.2341	2.8116	5.2555	2.1724	6.6453	1.0943	7.7612	4.7592	4.4222	3.1284	2.5870	5.1400	5.4327	2.5193	3.0723	6.9895	6.7647	1.7661		1.7648	8.7204	7.9259	7.7269
H20	4.2341	2.8116	5.2555	2.1724	6.6453	1.0943	7.7612	4.4222	4.7592	2.5870	3.1284	5.4327	5.1400	3.0723	2.5193	6.7647	6.9895	1.7661	1.7648		8.7204	7.7269	7.9259
H21	4.7243	6.0260	3.4974	7.2746	2.1782	8.5621	1.0932	4.8804	4.8804	6.1917	6.1917	3.7737	3.7737	7.3750	7.3750	2.4996	2.4996	9.4380	8.7204	8.7204		1.7661	1.7661
H22	4.2341	5.2555	2.8116	6.6453	2.1724	7.7612	1.0943	4.4222	4.7592	5.1400	5.4327	3.1284	2.5870	6.9895	6.7647	2.5193	3.0723	8.7204	7.9259	7.7269	1.7661		1.7648
H23	4.2341	5.2555	2.8116	6.6453	2.1724	7.7612	1.0943	4.7592	4.4222	5.4327	5.1400	2.5870	3.1284	6.7647	6.9895	3.0723	2.5193	8.7204	7.7269	7.9259	1.7661	1.7648

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.606	C1	C2	H10	109.288
C1	C2	H11	109.288	C1	C3	C5	113.606
C1	C3	H12	109.288	C1	C3	H13	109.288
C2	C1	C3	113.572	C2	C1	H8	109.246
C2	C1	H9	109.246	C2	C4	C6	113.157
C2	C4	H14	109.139	C2	C4	H15	109.139
C3	C1	H8	109.246	C3	C1	H9	109.246
C3	C5	C7	113.157	C3	C5	H16	109.139
C3	C5	H17	109.139	C4	C2	H10	109.197
C4	C2	H11	109.197	C4	C6	H18	111.625
C4	C6	H19	111.093	C4	C6	H20	111.093
C5	C3	H12	109.197	C5	C3	H13	109.197
C5	C7	H21	111.625	C5	C7	H22	111.093
C5	C7	H23	111.093	C6	C4	H14	109.558
C6	C4	H15	109.558	C7	C5	H16	109.558
C7	C5	H17	109.558	H8	C1	H9	106.009
H10	C2	H11	105.983	H12	C3	H13	105.983
H14	C4	H15	106.041	H16	C5	H17	106.041
H18	C6	H19	107.678	H18	C6	H20	107.678
H19	C6	H20	107.484	H21	C7	H22	107.678
H21	C7	H23	107.678	H22	C7	H23	107.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.295
3	C	-0.295
4	C	-0.147
5	C	-0.147
6	C	-0.675
7	C	-0.675
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	0.156
19	H	0.156
20	H	0.156
21	H	0.156
22	H	0.156
23	H	0.156

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	0.083	0.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.692	0.000	0.000
y	0.000	-49.796	0.000
z	0.000	0.000	-49.355

Traceless
	x	y	z
x	1.884	0.000	0.000
y	0.000	-1.273	0.000
z	0.000	0.000	-0.611

Polar
3z²-r²	-1.222
x²-y²	2.105
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	10.785	0.000	0.000
y	0.000	15.188	0.000
z	0.000	0.000	11.667

<r²> (average value of r²) Å²

<r²>	474.372
(<r²>)^1/2	21.780

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B1B95/6-31+G**

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)