CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-276.477609
Energy at 298.15K	-276.494830
Nuclear repulsion energy	306.642764

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2981	58.06
2	A₁	3019	2919	51.91
3	A₁	3011	2911	132.81
4	A₁	2999	2900	6.20
5	A₁	2993	2894	0.42
6	A₁	1518	1468	10.97
7	A₁	1505	1455	0.97
8	A₁	1493	1443	0.07
9	A₁	1489	1439	0.01
10	A₁	1414	1367	3.13
11	A₁	1400	1353	0.37
12	A₁	1322	1278	0.02
13	A₁	1155	1117	0.85
14	A₁	1065	1030	0.59
15	A₁	995	962	0.01
16	A₁	918	887	1.22
17	A₁	416	403	0.04
18	A₁	300	290	0.00
19	A₁	98	95	0.00
20	A₂	3079	2977	0.00
21	A₂	3040	2939	0.00
22	A₂	3014	2914	0.00
23	A₂	1501	1451	0.00
24	A₂	1336	1292	0.00
25	A₂	1329	1284	0.00
26	A₂	1243	1202	0.00
27	A₂	1032	998	0.00
28	A₂	852	823	0.00
29	A₂	741	717	0.00
30	A₂	240	232	0.00
31	A₂	144	139	0.00
32	A₂	81	78	0.00
33	B₁	3080	2977	155.87
34	B₁	3051	2950	106.97
35	B₁	3027	2926	0.20
36	B₁	3008	2908	0.08
37	B₁	1501	1451	15.23
38	B₁	1342	1298	0.81
39	B₁	1296	1253	0.13
40	B₁	1205	1165	0.06
41	B₁	944	913	0.72
42	B₁	778	752	1.24
43	B₁	735	711	5.05
44	B₁	243	235	0.00
45	B₁	148	143	0.00
46	B₁	67	64	0.00
47	B₂	3084	2981	37.05
48	B₂	3019	2918	50.06
49	B₂	3007	2907	0.01
50	B₂	2992	2893	0.02
51	B₂	1513	1462	0.97
52	B₂	1498	1448	1.53
53	B₂	1488	1439	0.27
54	B₂	1416	1369	1.68
55	B₂	1402	1356	1.11
56	B₂	1371	1326	1.62
57	B₂	1263	1221	1.44
58	B₂	1089	1053	4.12
59	B₂	1065	1029	0.22
60	B₂	1037	1002	0.19
61	B₂	881	851	1.99
62	B₂	481	465	0.09
63	B₂	244	235	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47548.9 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 45970.2 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 B3LYP/6-311G**

A	B	C
0.40347	0.02400	0.02334

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

Geometric Data calculated at B3LYP/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	-0.344
C3	0.000	-1.283	-0.344
C4	0.000	2.567	0.494
C5	0.000	-2.567	0.494
C6	0.000	3.842	-0.353
C7	0.000	-3.842	-0.353
H8	-0.877	0.000	1.156
H9	0.877	0.000	1.156
H10	-0.877	1.284	-1.005
H11	0.877	1.284	-1.005
H12	0.877	-1.284	-1.005
H13	-0.877	-1.284	-1.005
H14	0.876	2.566	1.154
H15	-0.876	2.566	1.154
H16	-0.876	-2.566	1.154
H17	0.876	-2.566	1.154
H18	0.000	4.739	0.274
H19	0.883	3.889	-0.998
H20	-0.883	3.889	-0.998
H21	0.000	-4.739	0.274
H22	-0.883	-3.889	-0.998
H23	0.883	-3.889	-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		1.5326	1.5326	2.5668	2.5668	3.9347	3.9347	1.0978	1.0978	2.1599	2.1599	2.1599	2.1599	2.7905	2.7905	2.7905	2.7905	4.7441	4.2581	4.2581	4.7441	4.2581	4.2581
C2	1.5326		2.5657	1.5328	3.9397	2.5596	5.1253	2.1592	2.1592	1.0979	1.0979	2.7917	2.7917	2.1580	2.1580	4.2220	4.2220	3.5107	2.8282	2.8282	6.0534	5.2872	5.2872
C3	1.5326	2.5657		3.9397	1.5328	5.1253	2.5596	2.1592	2.1592	2.7917	2.7917	1.0979	1.0979	4.2220	4.2220	2.1580	2.1580	6.0534	5.2872	5.2872	3.5107	2.8282	2.8282
C4	2.5668	1.5328	3.9397		5.1335	1.5309	6.4648	2.7919	2.7919	2.1587	2.1587	4.2239	4.2239	1.0969	1.0969	5.2488	5.2488	2.1833	2.1802	2.1802	7.3090	6.6843	6.6843
C5	2.5668	3.9397	1.5328	5.1335		6.4648	1.5309	2.7919	2.7919	4.2239	4.2239	2.1587	2.1587	5.2488	5.2488	1.0969	1.0969	7.3090	6.6843	6.6843	2.1833	2.1802	2.1802
C6	3.9347	2.5596	5.1253	1.5309	6.4648		7.6849	4.2199	4.2199	2.7821	2.7821	5.2414	5.2414	2.1600	2.1600	6.6413	6.6413	1.0936	1.0946	1.0946	8.6042	7.8083	7.8083
C7	3.9347	5.1253	2.5596	6.4648	1.5309	7.6849		4.2199	4.2199	5.2414	5.2414	2.7821	2.7821	6.6413	6.6413	2.1600	2.1600	8.6042	7.8083	7.8083	1.0936	1.0946	1.0946
H8	1.0978	2.1592	2.1592	2.7919	2.7919	4.2199	4.2199		1.7532	2.5131	3.0642	3.0642	2.5131	3.1075	2.5662	2.5662	3.1075	4.8993	4.7810	4.4455	4.8993	4.4455	4.7810
H9	1.0978	2.1592	2.1592	2.7919	2.7919	4.2199	4.2199	1.7532		3.0642	2.5131	2.5131	3.0642	2.5662	3.1075	3.1075	2.5662	4.8993	4.4455	4.7810	4.8993	4.7810	4.4455
H10	2.1599	1.0979	2.7917	2.1587	4.2239	2.7821	5.2414	2.5131	3.0642		1.7531	3.1090	2.5677	3.0620	2.5109	4.4139	4.7491	3.7869	3.1434	2.6051	6.2190	5.1727	5.4637
H11	2.1599	1.0979	2.7917	2.1587	4.2239	2.7821	5.2414	3.0642	2.5131	1.7531		2.5677	3.1090	2.5109	3.0620	4.7491	4.4139	3.7869	2.6051	3.1434	6.2190	5.4637	5.1727
H12	2.1599	2.7917	1.0979	4.2239	2.1587	5.2414	2.7821	3.0642	2.5131	3.1090	2.5677		1.7531	4.4139	4.7491	3.0620	2.5109	6.2190	5.1727	5.4637	3.7869	3.1434	2.6051
H13	2.1599	2.7917	1.0979	4.2239	2.1587	5.2414	2.7821	2.5131	3.0642	2.5677	3.1090	1.7531		4.7491	4.4139	2.5109	3.0620	6.2190	5.4637	5.1727	3.7869	2.6051	3.1434
H14	2.7905	2.1580	4.2220	1.0969	5.2488	2.1600	6.6413	3.1075	2.5662	3.0620	2.5109	4.4139	4.7491		1.7519	5.4231	5.1324	2.5026	2.5261	3.0780	7.4099	7.0280	6.8044
H15	2.7905	2.1580	4.2220	1.0969	5.2488	2.1600	6.6413	2.5662	3.1075	2.5109	3.0620	4.7491	4.4139	1.7519		5.1324	5.4231	2.5026	3.0780	2.5261	7.4099	6.8044	7.0280
H16	2.7905	4.2220	2.1580	5.2488	1.0969	6.6413	2.1600	2.5662	3.1075	4.4139	4.7491	3.0620	2.5109	5.4231	5.1324		1.7519	7.4099	7.0280	6.8044	2.5026	2.5261	3.0780
H17	2.7905	4.2220	2.1580	5.2488	1.0969	6.6413	2.1600	3.1075	2.5662	4.7491	4.4139	2.5109	3.0620	5.1324	5.4231	1.7519		7.4099	6.8044	7.0280	2.5026	3.0780	2.5261
H18	4.7441	3.5107	6.0534	2.1833	7.3090	1.0936	8.6042	4.8993	4.8993	3.7869	3.7869	6.2190	6.2190	2.5026	2.5026	7.4099	7.4099		1.7662	1.7662	9.4778	8.7656	8.7656
H19	4.2581	2.8282	5.2872	2.1802	6.6843	1.0946	7.8083	4.7810	4.4455	3.1434	2.6051	5.1727	5.4637	2.5261	3.0780	7.0280	6.8044	1.7662		1.7653	8.7656	7.9756	7.7778
H20	4.2581	2.8282	5.2872	2.1802	6.6843	1.0946	7.8083	4.4455	4.7810	2.6051	3.1434	5.4637	5.1727	3.0780	2.5261	6.8044	7.0280	1.7662	1.7653		8.7656	7.7778	7.9756
H21	4.7441	6.0534	3.5107	7.3090	2.1833	8.6042	1.0936	4.8993	4.8993	6.2190	6.2190	3.7869	3.7869	7.4099	7.4099	2.5026	2.5026	9.4778	8.7656	8.7656		1.7662	1.7662
H22	4.2581	5.2872	2.8282	6.6843	2.1802	7.8083	1.0946	4.4455	4.7810	5.1727	5.4637	3.1434	2.6051	7.0280	6.8044	2.5261	3.0780	8.7656	7.9756	7.7778	1.7662		1.7653
H23	4.2581	5.2872	2.8282	6.6843	2.1802	7.8083	1.0946	4.7810	4.4455	5.4637	5.1727	2.6051	3.1434	6.8044	7.0280	3.0780	2.5261	8.7656	7.7778	7.9756	1.7662	1.7653

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.719	C1	C2	H10	109.279
C1	C2	H11	109.279	C1	C3	C5	113.719
C1	C3	H12	109.279	C1	C3	H13	109.279
C2	C1	C3	113.667	C2	C1	H8	109.229
C2	C1	H9	109.229	C2	C4	C6	113.325
C2	C4	H14	109.172	C2	C4	H15	109.172
C3	C1	H8	109.229	C3	C1	H9	109.229
C3	C5	C7	113.325	C3	C5	H16	109.172
C3	C5	H17	109.172	C4	C2	H10	109.162
C4	C2	H11	109.162	C4	C6	H18	111.502
C4	C6	H19	111.189	C4	C6	H20	111.189
C5	C3	H12	109.162	C5	C3	H13	109.162
C5	C7	H21	111.502	C5	C7	H22	111.189
C5	C7	H23	111.189	C6	C4	H14	109.461
C6	C4	H15	109.461	C7	C5	H16	109.461
C7	C5	H17	109.461	H8	C1	H9	105.971
H10	C2	H11	105.949	H12	C3	H13	105.949
H14	C4	H15	105.988	H16	C5	H17	105.988
H18	C6	H19	107.639	H18	C6	H20	107.639
H19	C6	H20	107.488	H21	C7	H22	107.639
H21	C7	H23	107.639	H22	C7	H23	107.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	-0.203
3	C	-0.203
4	C	-0.222
5	C	-0.222
6	C	-0.289
7	C	-0.289
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.103
15	H	0.103
16	H	0.103
17	H	0.103
18	H	0.105
19	H	0.101
20	H	0.101
21	H	0.105
22	H	0.101
23	H	0.101

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	0.075	0.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.134	-0.002	-0.000
y	-0.002	-50.212	0.001
z	-0.000	0.001	-49.590

Traceless
	x	y	z
x	1.766	-0.002	-0.000
y	-0.002	-1.350	0.001
z	-0.000	0.001	-0.416

Polar
3z²-r²	-0.833
x²-y²	2.077
xy	-0.002
xz	-0.000
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	479.391
(<r²>)^1/2	21.895

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B3LYP/6-311G**

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)