CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-47.633133
Energy at 298.15K	-47.650766
Nuclear repulsion energy	176.694295

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	2937	114.06
2	A₁	3143	2868	50.82
3	A₁	3135	2861	239.28
4	A₁	3128	2854	6.59
5	A₁	3124	2850	1.21
6	A₁	1656	1511	12.10
7	A₁	1642	1498	1.45
8	A₁	1635	1492	0.25
9	A₁	1632	1489	0.21
10	A₁	1551	1415	3.70
11	A₁	1527	1393	0.20
12	A₁	1445	1318	0.00
13	A₁	1250	1141	1.03
14	A₁	1148	1048	0.60
15	A₁	1063	970	0.01
16	A₁	986	899	1.03
17	A₁	444	406	0.02
18	A₁	317	289	0.00
19	A₁	106	97	0.00
20	A₂	3220	2938	0.00
21	A₂	3183	2905	0.00
22	A₂	3157	2880	0.00
23	A₂	1636	1493	0.00
24	A₂	1439	1313	0.00
25	A₂	1427	1302	0.00
26	A₂	1354	1236	0.00
27	A₂	1109	1012	0.00
28	A₂	924	843	0.00
29	A₂	798	728	0.00
30	A₂	246	224	0.00
31	A₂	140	128	0.00
32	A₂	71	65	0.00
33	B₁	3222	2940	367.68
34	B₁	3200	2920	65.96
35	B₁	3168	2891	0.52
36	B₁	3153	2877	0.03
37	B₁	1636	1493	14.60
38	B₁	1443	1317	0.73
39	B₁	1401	1279	0.26
40	B₁	1324	1208	0.01
41	B₁	1021	932	0.57
42	B₁	842	769	1.00
43	B₁	785	717	3.74
44	B₁	249	227	0.00
45	B₁	140	128	0.00
46	B₁	64	58	0.00
47	B₂	3218	2936	60.50
48	B₂	3140	2865	21.02
49	B₂	3129	2855	49.49
50	B₂	3122	2849	10.38
51	B₂	1650	1505	0.64
52	B₂	1636	1493	1.86
53	B₂	1632	1489	0.45
54	B₂	1552	1416	3.25
55	B₂	1533	1399	1.01
56	B₂	1496	1365	1.58
57	B₂	1381	1261	0.70
58	B₂	1181	1078	3.81
59	B₂	1151	1050	0.20
60	B₂	1111	1013	0.39
61	B₂	941	859	1.98
62	B₂	511	466	0.10
63	B₂	261	238	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50572.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 46147.5 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/CEP-121G

A	B	C
0.40176	0.02379	0.02313

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.504
C2	0.000	1.289	-0.345
C3	0.000	-1.289	-0.345
C4	0.000	2.578	0.504
C5	0.000	-2.578	0.504
C6	0.000	3.861	-0.352
C7	0.000	-3.861	-0.352
H8	-0.873	0.000	1.157
H9	0.873	0.000	1.157
H10	-0.873	1.290	-0.998
H11	0.873	1.290	-0.998
H12	0.873	-1.290	-0.998
H13	-0.873	-1.290	-0.998
H14	0.873	2.579	1.156
H15	-0.873	2.579	1.156
H16	-0.873	-2.579	1.156
H17	0.873	-2.579	1.156
H18	0.000	4.751	0.273
H19	0.879	3.904	-0.992
H20	-0.879	3.904	-0.992
H21	0.000	-4.751	0.273
H22	-0.879	-3.904	-0.992
H23	0.879	-3.904	-0.992

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		1.5432	1.5432	2.5782	2.5782	3.9549	3.9549	1.0904	1.0904	2.1638	2.1638	2.1638	2.1638	2.7997	2.7997	2.7997	2.7997	4.7568	4.2725	4.2725	4.7568	4.2725	4.2725
C2	1.5432		2.5778	1.5435	3.9591	2.5724	5.1501	2.1632	2.1632	1.0905	1.0905	2.7999	2.7999	2.1631	2.1631	4.2397	4.2397	3.5171	2.8341	2.8341	6.0717	5.3068	5.3068
C3	1.5432	2.5778		3.9591	1.5435	5.1501	2.5724	2.1632	2.1632	2.7999	2.7999	1.0905	1.0905	4.2397	4.2397	2.1631	2.1631	6.0717	5.3068	5.3068	3.5171	2.8341	2.8341
C4	2.5782	1.5435	3.9591		5.1565	1.5420	6.4960	2.7994	2.7994	2.1627	2.1627	4.2403	4.2403	1.0896	1.0896	5.2711	5.2711	2.1851	2.1835	2.1835	7.3331	6.7108	6.7108
C5	2.5782	3.9591	1.5435	5.1565		6.4960	1.5420	2.7994	2.7994	4.2403	4.2403	2.1627	2.1627	5.2711	5.2711	1.0896	1.0896	7.3331	6.7108	6.7108	2.1851	2.1835	2.1835
C6	3.9549	2.5724	5.1501	1.5420	6.4960		7.7225	4.2365	4.2365	2.7914	2.7914	5.2645	5.2645	2.1631	2.1631	6.6717	6.6717	1.0875	1.0882	1.0882	8.6351	7.8415	7.8415
C7	3.9549	5.1501	2.5724	6.4960	1.5420	7.7225		4.2365	4.2365	5.2645	5.2645	2.7914	2.7914	6.6717	6.6717	2.1631	2.1631	8.6351	7.8415	7.8415	1.0875	1.0882	1.0882
H8	1.0904	2.1632	2.1632	2.7994	2.7994	4.2365	4.2365		1.7463	2.5117	3.0591	3.0591	2.5117	3.1144	2.5790	2.5790	3.1144	4.9109	4.7888	4.4567	4.9109	4.4567	4.7888
H9	1.0904	2.1632	2.1632	2.7994	2.7994	4.2365	4.2365	1.7463		3.0591	2.5117	2.5117	3.0591	2.5790	3.1144	3.1144	2.5790	4.9109	4.4567	4.7888	4.9109	4.7888	4.4567
H10	2.1638	1.0905	2.7999	2.1627	4.2403	2.7914	5.2645	2.5117	3.0591		1.7463	3.1154	2.5799	3.0578	2.5105	4.4283	4.7600	3.7894	3.1473	2.6145	6.2350	5.1944	5.4819
H11	2.1638	1.0905	2.7999	2.1627	4.2403	2.7914	5.2645	3.0591	2.5117	1.7463		2.5799	3.1154	2.5105	3.0578	4.7600	4.4283	3.7894	2.6145	3.1473	6.2350	5.4819	5.1944
H12	2.1638	2.7999	1.0905	4.2403	2.1627	5.2645	2.7914	3.0591	2.5117	3.1154	2.5799		1.7463	4.4283	4.7600	3.0578	2.5105	6.2350	5.1944	5.4819	3.7894	3.1473	2.6145
H13	2.1638	2.7999	1.0905	4.2403	2.1627	5.2645	2.7914	2.5117	3.0591	2.5799	3.1154	1.7463		4.7600	4.4283	2.5105	3.0578	6.2350	5.4819	5.1944	3.7894	2.6145	3.1473
H14	2.7997	2.1631	4.2397	1.0896	5.2711	2.1631	6.6717	3.1144	2.5790	3.0578	2.5105	4.4283	4.7600		1.7453	5.4453	5.1581	2.5018	2.5240	3.0722	7.4346	7.0511	6.8301
H15	2.7997	2.1631	4.2397	1.0896	5.2711	2.1631	6.6717	2.5790	3.1144	2.5105	3.0578	4.7600	4.4283	1.7453		5.1581	5.4453	2.5018	3.0722	2.5240	7.4346	6.8301	7.0511
H16	2.7997	4.2397	2.1631	5.2711	1.0896	6.6717	2.1631	2.5790	3.1144	4.4283	4.7600	3.0578	2.5105	5.4453	5.1581		1.7453	7.4346	7.0511	6.8301	2.5018	2.5240	3.0722
H17	2.7997	4.2397	2.1631	5.2711	1.0896	6.6717	2.1631	3.1144	2.5790	4.7600	4.4283	2.5105	3.0578	5.1581	5.4453	1.7453		7.4346	6.8301	7.0511	2.5018	3.0722	2.5240
H18	4.7568	3.5171	6.0717	2.1851	7.3331	1.0875	8.6351	4.9109	4.9109	3.7894	3.7894	6.2350	6.2350	2.5018	2.5018	7.4346	7.4346		1.7579	1.7579	9.5024	8.7917	8.7917
H19	4.2725	2.8341	5.3068	2.1835	6.7108	1.0882	7.8415	4.7888	4.4567	3.1473	2.6145	5.1944	5.4819	2.5240	3.0722	7.0511	6.8301	1.7579		1.7578	8.7917	8.0043	7.8089
H20	4.2725	2.8341	5.3068	2.1835	6.7108	1.0882	7.8415	4.4567	4.7888	2.6145	3.1473	5.4819	5.1944	3.0722	2.5240	6.8301	7.0511	1.7579	1.7578		8.7917	7.8089	8.0043
H21	4.7568	6.0717	3.5171	7.3331	2.1851	8.6351	1.0875	4.9109	4.9109	6.2350	6.2350	3.7894	3.7894	7.4346	7.4346	2.5018	2.5018	9.5024	8.7917	8.7917		1.7579	1.7579
H22	4.2725	5.3068	2.8341	6.7108	2.1835	7.8415	1.0882	4.4567	4.7888	5.1944	5.4819	3.1473	2.6145	7.0511	6.8301	2.5240	3.0722	8.7917	8.0043	7.8089	1.7579		1.7578
H23	4.2725	5.3068	2.8341	6.7108	2.1835	7.8415	1.0882	4.7888	4.4567	5.4819	5.1944	2.6145	3.1473	6.8301	7.0511	3.0722	2.5240	8.7917	7.8089	8.0043	1.7579	1.7578

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.289	C1	C2	H10	109.285
C1	C2	H11	109.285	C1	C3	C5	113.289
C1	C3	H12	109.285	C1	C3	H13	109.285
C2	C1	C3	113.272	C2	C1	H8	109.234
C2	C1	H9	109.234	C2	C4	C6	112.965
C2	C4	H14	109.257	C2	C4	H15	109.257
C3	C1	H8	109.234	C3	C1	H9	109.234
C3	C5	C7	112.965	C3	C5	H16	109.257
C3	C5	H17	109.257	C4	C2	H10	109.177
C4	C2	H11	109.177	C4	C6	H18	111.230
C4	C6	H19	111.060	C4	C6	H20	111.060
C5	C3	H12	109.177	C5	C3	H13	109.177
C5	C7	H21	111.230	C5	C7	H22	111.060
C5	C7	H23	111.060	C6	C4	H14	109.363
C6	C4	H15	109.363	C7	C5	H16	109.363
C7	C5	H17	109.363	H8	C1	H9	106.402
H10	C2	H11	106.396	H12	C3	H13	106.396
H14	C4	H15	106.426	H16	C5	H17	106.426
H18	C6	H19	107.795	H18	C6	H20	107.795
H19	C6	H20	107.739	H21	C7	H22	107.795
H21	C7	H23	107.795	H22	C7	H23	107.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.228
3	C	-0.228
4	C	-0.193
5	C	-0.193
6	C	-0.460
7	C	-0.460
8	H	0.115
9	H	0.115
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.119
15	H	0.119
16	H	0.119
17	H	0.119
18	H	0.145
19	H	0.136
20	H	0.136
21	H	0.145
22	H	0.136
23	H	0.136

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	0.069	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.073	0.000	0.000
y	0.000	-50.272	0.000
z	0.000	0.000	-49.782

Traceless
	x	y	z
x	1.954	0.000	0.000
y	0.000	-1.345	0.000
z	0.000	0.000	-0.609

Polar
3z²-r²	-1.219
x²-y²	2.199
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	10.431	0.000	0.000
y	0.000	13.539	0.000
z	0.000	0.000	10.711

<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/CEP-121G

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)