CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-274.317146
Energy at 298.15K	-274.334779
Nuclear repulsion energy	306.781002

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	2941	109.74
2	A₁	3197	2877	69.31
3	A₁	3190	2870	223.61
4	A₁	3182	2864	5.45
5	A₁	3179	2860	1.02
6	A₁	1663	1496	17.73
7	A₁	1650	1485	1.62
8	A₁	1646	1481	0.41
9	A₁	1642	1477	0.13
10	A₁	1565	1408	5.21
11	A₁	1537	1383	0.16
12	A₁	1461	1315	0.06
13	A₁	1260	1134	1.85
14	A₁	1157	1041	0.73
15	A₁	1069	962	0.08
16	A₁	995	896	1.76
17	A₁	450	405	0.07
18	A₁	319	287	0.00
19	A₁	108	97	0.01
20	A₂	3271	2943	0.00
21	A₂	3237	2913	0.00
22	A₂	3211	2890	0.00
23	A₂	1646	1482	0.00
24	A₂	1449	1304	0.00
25	A₂	1438	1294	0.00
26	A₂	1365	1229	0.00
27	A₂	1122	1010	0.00
28	A₂	932	839	0.00
29	A₂	806	725	0.00
30	A₂	250	225	0.00
31	A₂	145	130	0.00
32	A₂	76	68	0.00
33	B₁	3273	2945	362.34
34	B₁	3252	2926	73.43
35	B₁	3223	2900	0.46
36	B₁	3208	2887	0.03
37	B₁	1646	1482	18.77
38	B₁	1454	1308	0.79
39	B₁	1412	1271	0.17
40	B₁	1332	1199	0.11
41	B₁	1031	928	0.99
42	B₁	850	765	1.58
43	B₁	795	716	6.08
44	B₁	253	228	0.00
45	B₁	146	132	0.00
46	B₁	66	59	0.00
47	B₂	3268	2941	61.30
48	B₂	3193	2874	24.56
49	B₂	3184	2865	53.52
50	B₂	3177	2859	9.48
51	B₂	1657	1491	0.90
52	B₂	1645	1481	3.04
53	B₂	1642	1478	0.03
54	B₂	1565	1409	6.33
55	B₂	1541	1387	0.87
56	B₂	1510	1359	0.66
57	B₂	1399	1259	0.12
58	B₂	1194	1075	6.42
59	B₂	1159	1043	0.25
60	B₂	1119	1007	0.41
61	B₂	948	853	2.51
62	B₂	517	465	0.10
63	B₂	264	238	0.00

Unscaled Zero Point Vibrational Energy (zpe) 51203.9 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 46078.4 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 HF/LANL2DZ

A	B	C
0.40345	0.02397	0.02330

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.499
C2	0.000	1.284	-0.348
C3	0.000	-1.284	-0.348
C4	0.000	2.568	0.499
C5	0.000	-2.568	0.499
C6	0.000	3.847	-0.355
C7	0.000	-3.847	-0.355
H8	-0.872	0.000	1.150
H9	0.872	0.000	1.150
H10	-0.871	1.285	-0.999
H11	0.871	1.285	-0.999
H12	0.871	-1.285	-0.999
H13	-0.871	-1.285	-0.999
H14	0.871	2.569	1.149
H15	-0.871	2.569	1.149
H16	-0.871	-2.569	1.149
H17	0.871	-2.569	1.149
H18	0.000	4.736	0.267
H19	0.877	3.888	-0.994
H20	-0.877	3.888	-0.994
H21	0.000	-4.736	0.267
H22	-0.877	-3.888	-0.994
H23	0.877	-3.888	-0.994

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		1.5381	1.5381	2.5684	2.5684	3.9405	3.9405	1.0879	1.0879	2.1576	2.1576	2.1576	2.1576	2.7895	2.7895	2.7895	2.7895	4.7417	4.2563	4.2563	4.7417	4.2563	4.2563
C2	1.5381		2.5679	1.5383	3.9442	2.5629	5.1307	2.1569	2.1569	1.0880	1.0880	2.7897	2.7897	2.1568	2.1568	4.2244	4.2244	3.5064	2.8229	2.8229	6.0513	5.2855	5.2855
C3	1.5381	2.5679		3.9442	1.5383	5.1307	2.5629	2.1569	2.1569	2.7897	2.7897	1.0880	1.0880	4.2244	4.2244	2.1568	2.1568	6.0513	5.2855	5.2855	3.5064	2.8229	2.8229
C4	2.5684	1.5383	3.9442		5.1367	1.5374	6.4718	2.7893	2.7893	2.1565	2.1565	4.2250	4.2250	1.0871	1.0871	5.2512	5.2512	2.1800	2.1770	2.1770	7.3080	6.6846	6.6846
C5	2.5684	3.9442	1.5383	5.1367		6.4718	1.5374	2.7893	2.7893	4.2250	4.2250	2.1565	2.1565	5.2512	5.2512	1.0871	1.0871	7.3080	6.6846	6.6846	2.1800	2.1770	2.1770
C6	3.9405	2.5629	5.1307	1.5374	6.4718		7.6936	4.2218	4.2218	2.7816	2.7816	5.2449	5.2449	2.1575	2.1575	6.6472	6.6472	1.0853	1.0859	1.0859	8.6054	7.8107	7.8107
C7	3.9405	5.1307	2.5629	6.4718	1.5374	7.6936		4.2218	4.2218	5.2449	5.2449	2.7816	2.7816	6.6472	6.6472	2.1575	2.1575	8.6054	7.8107	7.8107	1.0853	1.0859	1.0859
H8	1.0879	2.1569	2.1569	2.7893	2.7893	4.2218	4.2218		1.7430	2.5042	3.0511	3.0511	2.5042	3.1042	2.5690	2.5690	3.1042	4.8958	4.7721	4.4401	4.8958	4.4401	4.7721
H9	1.0879	2.1569	2.1569	2.7893	2.7893	4.2218	4.2218	1.7430		3.0511	2.5042	2.5042	3.0511	2.5690	3.1042	3.1042	2.5690	4.8958	4.4401	4.7721	4.8958	4.7721	4.4401
H10	2.1576	1.0880	2.7897	2.1565	4.2250	2.7816	5.2449	2.5042	3.0511		1.7429	3.1051	2.5698	3.0498	2.5031	4.4124	4.7440	3.7780	3.1360	2.6032	6.2140	5.1730	5.4606
H11	2.1576	1.0880	2.7897	2.1565	4.2250	2.7816	5.2449	3.0511	2.5042	1.7429		2.5698	3.1051	2.5031	3.0498	4.7440	4.4124	3.7780	2.6032	3.1360	6.2140	5.4606	5.1730
H12	2.1576	2.7897	1.0880	4.2250	2.1565	5.2449	2.7816	3.0511	2.5042	3.1051	2.5698		1.7429	4.4124	4.7440	3.0498	2.5031	6.2140	5.1730	5.4606	3.7780	3.1360	2.6032
H13	2.1576	2.7897	1.0880	4.2250	2.1565	5.2449	2.7816	2.5042	3.0511	2.5698	3.1051	1.7429		4.7440	4.4124	2.5031	3.0498	6.2140	5.4606	5.1730	3.7780	2.6032	3.1360
H14	2.7895	2.1568	4.2244	1.0871	5.2512	2.1575	6.6472	3.1042	2.5690	3.0498	2.5031	4.4124	4.7440		1.7419	5.4253	5.1381	2.4965	2.5166	3.0642	7.4095	7.0246	6.8036
H15	2.7895	2.1568	4.2244	1.0871	5.2512	2.1575	6.6472	2.5690	3.1042	2.5031	3.0498	4.7440	4.4124	1.7419		5.1381	5.4253	2.4965	3.0642	2.5166	7.4095	6.8036	7.0246
H16	2.7895	4.2244	2.1568	5.2512	1.0871	6.6472	2.1575	2.5690	3.1042	4.4124	4.7440	3.0498	2.5031	5.4253	5.1381		1.7419	7.4095	7.0246	6.8036	2.4965	2.5166	3.0642
H17	2.7895	4.2244	2.1568	5.2512	1.0871	6.6472	2.1575	3.1042	2.5690	4.7440	4.4124	2.5031	3.0498	5.1381	5.4253	1.7419		7.4095	6.8036	7.0246	2.4965	3.0642	2.5166
H18	4.7417	3.5064	6.0513	2.1800	7.3080	1.0853	8.6054	4.8958	4.8958	3.7780	3.7780	6.2140	6.2140	2.4965	2.4965	7.4095	7.4095		1.7546	1.7546	9.4720	8.7599	8.7599
H19	4.2563	2.8229	5.2855	2.1770	6.6846	1.0859	7.8107	4.7721	4.4401	3.1360	2.6032	5.1730	5.4606	2.5166	3.0642	7.0246	6.8036	1.7546		1.7545	8.7599	7.9717	7.7762
H20	4.2563	2.8229	5.2855	2.1770	6.6846	1.0859	7.8107	4.4401	4.7721	2.6032	3.1360	5.4606	5.1730	3.0642	2.5166	6.8036	7.0246	1.7546	1.7545		8.7599	7.7762	7.9717
H21	4.7417	6.0513	3.5064	7.3080	2.1800	8.6054	1.0853	4.8958	4.8958	6.2140	6.2140	3.7780	3.7780	7.4095	7.4095	2.4965	2.4965	9.4720	8.7599	8.7599		1.7546	1.7546
H22	4.2563	5.2855	2.8229	6.6846	2.1770	7.8107	1.0859	4.4401	4.7721	5.1730	5.4606	3.1360	2.6032	7.0246	6.8036	2.5166	3.0642	8.7599	7.9717	7.7762	1.7546		1.7545
H23	4.2563	5.2855	2.8229	6.6846	2.1770	7.8107	1.0859	4.7721	4.4401	5.4606	5.1730	2.6032	3.1360	6.8036	7.0246	3.0642	2.5166	8.7599	7.7762	7.9717	1.7546	1.7545

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.201	C1	C2	H10	109.293
C1	C2	H11	109.293	C1	C3	C5	113.201
C1	C3	H12	109.293	C1	C3	H13	109.293
C2	C1	C3	113.182	C2	C1	H8	109.243
C2	C1	H9	109.243	C2	C4	C6	112.869
C2	C4	H14	109.261	C2	C4	H15	109.261
C3	C1	H8	109.243	C3	C1	H9	109.243
C3	C5	C7	112.869	C3	C5	H16	109.261
C3	C5	H17	109.261	C4	C2	H10	109.192
C4	C2	H11	109.192	C4	C6	H18	111.273
C4	C6	H19	110.997	C4	C6	H20	110.997
C5	C3	H12	109.192	C5	C3	H13	109.192
C5	C7	H21	111.273	C5	C7	H22	110.997
C5	C7	H23	110.997	C6	C4	H14	109.382
C6	C4	H15	109.382	C7	C5	H16	109.382
C7	C5	H17	109.382	H8	C1	H9	106.464
H10	C2	H11	106.448	H12	C3	H13	106.448
H14	C4	H15	106.484	H16	C5	H17	106.484
H18	C6	H19	107.824	H18	C6	H20	107.824
H19	C6	H20	107.769	H21	C7	H22	107.824
H21	C7	H23	107.824	H22	C7	H23	107.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.271
2	C	-0.265
3	C	-0.265
4	C	-0.267
5	C	-0.267
6	C	-0.568
7	C	-0.568
8	H	0.143
9	H	0.143
10	H	0.144
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.150
15	H	0.150
16	H	0.150
17	H	0.150
18	H	0.175
19	H	0.165
20	H	0.165
21	H	0.175
22	H	0.165
23	H	0.165

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	0.072	0.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.791	0.000	0.000
y	0.000	-50.429	0.000
z	0.000	0.000	-49.392

Traceless
	x	y	z
x	2.120	0.000	0.000
y	0.000	-1.838	0.000
z	0.000	0.000	-0.282

Polar
3z²-r²	-0.564
x²-y²	2.639
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	9.415	0.000	0.000
y	0.000	12.624	0.000
z	0.000	0.000	9.712

<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: HF/LANL2DZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)