CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-276.192053
Energy at 298.15K	-276.209118
Nuclear repulsion energy	303.801945

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3013	3018	52.32
2	A₁	2944	2949	33.37
3	A₁	2931	2936	155.67
4	A₁	2920	2925	11.24
5	A₁	2915	2919	0.34
6	A₁	1451	1454	2.46
7	A₁	1438	1440	0.89
8	A₁	1423	1425	0.19
9	A₁	1420	1422	0.02
10	A₁	1360	1362	0.50
11	A₁	1349	1351	0.35
12	A₁	1275	1278	0.06
13	A₁	1117	1119	0.72
14	A₁	1037	1039	0.55
15	A₁	967	968	0.00
16	A₁	892	893	1.03
17	A₁	406	407	0.05
18	A₁	293	294	0.00
19	A₁	95	96	0.01
20	A₂	3006	3011	0.00
21	A₂	2961	2966	0.00
22	A₂	2936	2941	0.00
23	A₂	1431	1433	0.00
24	A₂	1290	1292	0.00
25	A₂	1281	1283	0.00
26	A₂	1197	1199	0.00
27	A₂	997	999	0.00
28	A₂	827	828	0.00
29	A₂	729	730	0.00
30	A₂	245	246	0.00
31	A₂	146	146	0.00
32	A₂	84	84	0.00
33	B₁	3007	3011	132.61
34	B₁	2973	2978	126.27
35	B₁	2948	2953	0.37
36	B₁	2931	2936	0.08
37	B₁	1431	1433	9.37
38	B₁	1295	1297	0.65
39	B₁	1250	1252	0.07
40	B₁	1162	1164	0.08
41	B₁	913	915	0.69
42	B₁	759	760	1.20
43	B₁	726	728	4.45
44	B₁	247	248	0.00
45	B₁	151	152	0.00
46	B₁	67	68	0.00
47	B₂	3013	3018	36.83
48	B₂	2944	2948	51.98
49	B₂	2928	2932	0.06
50	B₂	2914	2918	0.02
51	B₂	1445	1447	0.33
52	B₂	1429	1431	0.53
53	B₂	1419	1421	0.47
54	B₂	1362	1364	0.06
55	B₂	1350	1352	0.50
56	B₂	1323	1325	4.98
57	B₂	1218	1220	11.77
58	B₂	1054	1056	1.24
59	B₂	1035	1036	0.09
60	B₂	1010	1012	0.22
61	B₂	856	858	1.46
62	B₂	469	470	0.10
63	B₂	237	238	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46118.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 46192.3 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 BLYP/cc-pVDZ

A	B	C
0.39538	0.02362	0.02296

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.496
C2	0.000	1.293	-0.346
C3	0.000	-1.293	-0.346
C4	0.000	2.587	0.497
C5	0.000	-2.587	0.497
C6	0.000	3.873	-0.354
C7	0.000	-3.873	-0.354
H8	-0.888	0.000	1.169
H9	0.888	0.000	1.169
H10	-0.888	1.295	-1.018
H11	0.888	1.295	-1.018
H12	0.888	-1.295	-1.018
H13	-0.888	-1.295	-1.018
H14	0.888	2.586	1.168
H15	-0.888	2.586	1.168
H16	-0.888	-2.586	1.168
H17	0.888	-2.586	1.168
H18	0.000	4.782	0.281
H19	0.894	3.923	-1.011
H20	-0.894	3.923	-1.011
H21	0.000	-4.782	0.281
H22	-0.894	-3.923	-1.011
H23	0.894	-3.923	-1.011

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		1.5435	1.5435	2.5874	2.5874	3.9649	3.9649	1.1140	1.1140	2.1817	2.1817	2.1817	2.1817	2.8159	2.8159	2.8159	2.8159	4.7873	4.2963	4.2963	4.7873	4.2963	4.2963
C2	1.5435		2.5870	1.5439	3.9712	2.5792	5.1661	2.1809	2.1809	1.1142	1.1142	2.8177	2.8177	2.1800	2.1800	4.2584	4.2584	3.5448	2.8556	2.8556	6.1082	5.3338	5.3338
C3	1.5435	2.5870		3.9712	1.5439	5.1661	2.5792	2.1809	2.1809	2.8177	2.8177	1.1142	1.1142	4.2584	4.2584	2.1800	2.1800	6.1082	5.3338	5.3338	3.5448	2.8556	2.8556
C4	2.5874	1.5439	3.9712		5.1747	1.5412	6.5157	2.8169	2.8169	2.1807	2.1807	4.2607	4.2607	1.1133	1.1133	5.2922	5.2922	2.2057	2.2033	2.2033	7.3730	6.7418	6.7418
C5	2.5874	3.9712	1.5439	5.1747		6.5157	1.5412	2.8169	2.8169	4.2607	4.2607	2.1807	2.1807	5.2922	5.2922	1.1133	1.1133	7.3730	6.7418	6.7418	2.2057	2.2033	2.2033
C6	3.9649	2.5792	5.1661	1.5412	6.5157		7.7453	4.2550	4.2550	2.8066	2.8066	5.2849	5.2849	2.1817	2.1817	6.6951	6.6951	1.1093	1.1108	1.1108	8.6784	7.8738	7.8738
C7	3.9649	5.1661	2.5792	6.5157	1.5412	7.7453		4.2550	4.2550	5.2849	5.2849	2.8066	2.8066	6.6951	6.6951	2.1817	2.1817	8.6784	7.8738	7.8738	1.1093	1.1108	1.1108
H8	1.1140	2.1809	2.1809	2.8169	2.8169	4.2550	4.2550		1.7761	2.5418	3.1009	3.1009	2.5418	3.1373	2.5864	2.5864	3.1373	4.9447	4.8286	4.4875	4.9447	4.4875	4.8286
H9	1.1140	2.1809	2.1809	2.8169	2.8169	4.2550	4.2550	1.7761		3.1009	2.5418	2.5418	3.1009	2.5864	3.1373	3.1373	2.5864	4.9447	4.4875	4.8286	4.9447	4.8286	4.4875
H10	2.1817	1.1142	2.8177	2.1807	4.2607	2.8066	5.2849	2.5418	3.1009		1.7763	3.1399	2.5891	3.0992	2.5399	4.4547	4.7956	3.8265	3.1756	2.6280	6.2775	5.2171	5.5133
H11	2.1817	1.1142	2.8177	2.1807	4.2607	2.8066	5.2849	3.1009	2.5418	1.7763		2.5891	3.1399	2.5399	3.0992	4.7956	4.4547	3.8265	2.6280	3.1756	6.2775	5.5133	5.2171
H12	2.1817	2.8177	1.1142	4.2607	2.1807	5.2849	2.8066	3.1009	2.5418	3.1399	2.5891		1.7763	4.4547	4.7956	3.0992	2.5399	6.2775	5.2171	5.5133	3.8265	3.1756	2.6280
H13	2.1817	2.8177	1.1142	4.2607	2.1807	5.2849	2.8066	2.5418	3.1009	2.5891	3.1399	1.7763		4.7956	4.4547	2.5399	3.0992	6.2775	5.5133	5.2171	3.8265	2.6280	3.1756
H14	2.8159	2.1800	4.2584	1.1133	5.2922	2.1817	6.6951	3.1373	2.5864	3.0992	2.5399	4.4547	4.7956		1.7755	5.4690	5.1728	2.5296	2.5561	3.1161	7.4750	7.0916	6.8640
H15	2.8159	2.1800	4.2584	1.1133	5.2922	2.1817	6.6951	2.5864	3.1373	2.5399	3.0992	4.7956	4.4547	1.7755		5.1728	5.4690	2.5296	3.1161	2.5561	7.4750	6.8640	7.0916
H16	2.8159	4.2584	2.1800	5.2922	1.1133	6.6951	2.1817	2.5864	3.1373	4.4547	4.7956	3.0992	2.5399	5.4690	5.1728		1.7755	7.4750	7.0916	6.8640	2.5296	2.5561	3.1161
H17	2.8159	4.2584	2.1800	5.2922	1.1133	6.6951	2.1817	3.1373	2.5864	4.7956	4.4547	2.5399	3.0992	5.1728	5.4690	1.7755		7.4750	6.8640	7.0916	2.5296	3.1161	2.5561
H18	4.7873	3.5448	6.1082	2.2057	7.3730	1.1093	8.6784	4.9447	4.9447	3.8265	3.8265	6.2775	6.2775	2.5296	2.5296	7.4750	7.4750		1.7909	1.7909	9.5650	8.8457	8.8457
H19	4.2963	2.8556	5.3338	2.2033	6.7418	1.1108	7.8738	4.8286	4.4875	3.1756	2.6280	5.2171	5.5133	2.5561	3.1161	7.0916	6.8640	1.7909		1.7890	8.8457	8.0466	7.8452
H20	4.2963	2.8556	5.3338	2.2033	6.7418	1.1108	7.8738	4.4875	4.8286	2.6280	3.1756	5.5133	5.2171	3.1161	2.5561	6.8640	7.0916	1.7909	1.7890		8.8457	7.8452	8.0466
H21	4.7873	6.1082	3.5448	7.3730	2.2057	8.6784	1.1093	4.9447	4.9447	6.2775	6.2775	3.8265	3.8265	7.4750	7.4750	2.5296	2.5296	9.5650	8.8457	8.8457		1.7909	1.7909
H22	4.2963	5.3338	2.8556	6.7418	2.2033	7.8738	1.1108	4.4875	4.8286	5.2171	5.5133	3.1756	2.6280	7.0916	6.8640	2.5561	3.1161	8.8457	8.0466	7.8452	1.7909		1.7890
H23	4.2963	5.3338	2.8556	6.7418	2.2033	7.8738	1.1108	4.8286	4.4875	5.5133	5.2171	2.6280	3.1756	6.8640	7.0916	3.1161	2.5561	8.8457	7.8452	8.0466	1.7909	1.7890

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.865	C1	C2	H10	109.283
C1	C2	H11	109.283	C1	C3	C5	113.865
C1	C3	H12	109.283	C1	C3	H13	109.283
C2	C1	C3	113.862	C2	C1	H8	109.234
C2	C1	H9	109.234	C2	C4	C6	113.441
C2	C4	H14	109.179	C2	C4	H15	109.179
C3	C1	H8	109.234	C3	C1	H9	109.234
C3	C5	C7	113.441	C3	C5	H16	109.179
C3	C5	H17	109.179	C4	C2	H10	109.185
C4	C2	H11	109.185	C4	C6	H18	111.608
C4	C6	H19	111.331	C4	C6	H20	111.331
C5	C3	H12	109.185	C5	C3	H13	109.185
C5	C7	H21	111.608	C5	C7	H22	111.331
C5	C7	H23	111.331	C6	C4	H14	109.495
C6	C4	H15	109.495	C7	C5	H16	109.495
C7	C5	H17	109.495	H8	C1	H9	105.723
H10	C2	H11	105.720	H12	C3	H13	105.720
H14	C4	H15	105.767	H16	C5	H17	105.767
H18	C6	H19	107.541	H18	C6	H20	107.541
H19	C6	H20	107.269	H21	C7	H22	107.541
H21	C7	H23	107.541	H22	C7	H23	107.269

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.025
2	C	0.023
3	C	0.023
4	C	-0.002
5	C	-0.002
6	C	0.027
7	C	0.027
8	H	-0.015
9	H	-0.015
10	H	-0.014
11	H	-0.014
12	H	-0.014
13	H	-0.014
14	H	-0.011
15	H	-0.011
16	H	-0.011
17	H	-0.011
18	H	-0.003
19	H	0.004
20	H	0.004
21	H	-0.003
22	H	0.004
23	H	0.004

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	0.065	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.299	0.000	0.000
y	0.000	-49.985	0.000
z	0.000	0.000	-49.429

Traceless
	x	y	z
x	1.408	0.000	0.000
y	0.000	-1.121	0.000
z	0.000	0.000	-0.287

Polar
3z²-r²	-0.573
x²-y²	1.686
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	10.856	0.000	0.000
y	0.000	15.722	0.000
z	0.000	0.000	11.408

<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/cc-pVDZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)