CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-276.330720
Energy at 298.15K	-276.347982
Nuclear repulsion energy	307.690679

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	2986	46.44
2	A₁	3069	2910	34.52
3	A₁	3061	2903	129.05
4	A₁	3049	2892	12.12
5	A₁	3042	2885	0.16
6	A₁	1546	1466	8.83
7	A₁	1536	1456	0.34
8	A₁	1522	1444	0.02
9	A₁	1518	1440	0.00
10	A₁	1444	1370	3.40
11	A₁	1428	1354	0.01
12	A₁	1335	1266	0.00
13	A₁	1179	1118	0.94
14	A₁	1097	1041	0.67
15	A₁	1027	974	0.00
16	A₁	934	886	1.67
17	A₁	417	395	0.06
18	A₁	306	290	0.00
19	A₁	98	93	0.00
20	A₂	3144	2981	0.00
21	A₂	3101	2941	0.00
22	A₂	3075	2916	0.00
23	A₂	1533	1453	0.00
24	A₂	1355	1285	0.00
25	A₂	1346	1276	0.00
26	A₂	1260	1195	0.00
27	A₂	1042	988	0.00
28	A₂	858	814	0.00
29	A₂	746	707	0.00
30	A₂	247	235	0.00
31	A₂	148	140	0.00
32	A₂	85	80	0.00
33	B₁	3144	2981	116.73
34	B₁	3111	2950	110.10
35	B₁	3088	2928	0.02
36	B₁	3068	2910	0.06
37	B₁	1533	1453	14.85
38	B₁	1361	1290	0.82
39	B₁	1313	1246	0.10
40	B₁	1223	1160	0.11
41	B₁	952	903	1.00
42	B₁	782	742	1.70
43	B₁	740	702	6.52
44	B₁	250	237	0.00
45	B₁	152	144	0.00
46	B₁	69	65	0.00
47	B₂	3149	2986	31.12
48	B₂	3069	2910	47.24
49	B₂	3058	2900	0.01
50	B₂	3043	2886	0.01
51	B₂	1542	1463	1.20
52	B₂	1528	1449	1.09
53	B₂	1518	1439	0.29
54	B₂	1445	1370	1.71
55	B₂	1438	1364	1.10
56	B₂	1391	1319	1.73
57	B₂	1273	1207	2.43
58	B₂	1110	1053	4.17
59	B₂	1094	1037	1.43
60	B₂	1071	1015	0.02
61	B₂	903	856	2.82
62	B₂	484	459	0.07
63	B₂	244	231	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48418.0 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 45914.8 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 mPW1PW91/6-31G*

A	B	C
0.40383	0.02425	0.02358

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.494
C2	0.000	1.276	-0.343
C3	0.000	-1.276	-0.343
C4	0.000	2.553	0.493
C5	0.000	-2.553	0.493
C6	0.000	3.822	-0.352
C7	0.000	-3.822	-0.352
H8	-0.877	0.000	1.156
H9	0.877	0.000	1.156
H10	-0.877	1.277	-1.005
H11	0.877	1.277	-1.005
H12	0.877	-1.277	-1.005
H13	-0.877	-1.277	-1.005
H14	0.877	2.552	1.154
H15	-0.877	2.552	1.154
H16	-0.877	-2.552	1.154
H17	0.877	-2.552	1.154
H18	0.000	4.721	0.272
H19	0.883	3.866	-0.998
H20	-0.883	3.866	-0.998
H21	0.000	-4.721	0.272
H22	-0.883	-3.866	-0.998
H23	0.883	-3.866	-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		1.5262	1.5262	2.5535	2.5535	3.9145	3.9145	1.0988	1.0988	2.1557	2.1557	2.1557	2.1557	2.7783	2.7783	2.7783	2.7783	4.7262	4.2372	4.2372	4.7262	4.2372	4.2372
C2	1.5262		2.5527	1.5264	3.9200	2.5457	5.0984	2.1551	2.1551	1.0989	1.0989	2.7800	2.7800	2.1535	2.1535	4.2034	4.2034	3.4992	2.8137	2.8137	6.0288	5.2589	5.2589
C3	1.5262	2.5527		3.9200	1.5264	5.0984	2.5457	2.1551	2.1551	2.7800	2.7800	1.0989	1.0989	4.2034	4.2034	2.1535	2.1535	6.0288	5.2589	5.2589	3.4992	2.8137	2.8137
C4	2.5535	1.5264	3.9200		5.1069	1.5242	6.4313	2.7800	2.7800	2.1546	2.1546	4.2057	4.2057	1.0978	1.0978	5.2225	5.2225	2.1788	2.1743	2.1743	7.2778	6.6496	6.6496
C5	2.5535	3.9200	1.5264	5.1069		6.4313	1.5242	2.7800	2.7800	4.2057	4.2057	2.1546	2.1546	5.2225	5.2225	1.0978	1.0978	7.2778	6.6496	6.6496	2.1788	2.1743	2.1743
C6	3.9145	2.5457	5.0984	1.5242	6.4313		7.6441	4.2012	4.2012	2.7698	2.7698	5.2152	5.2152	2.1559	2.1559	6.6083	6.6083	1.0944	1.0954	1.0954	8.5658	7.7658	7.7658
C7	3.9145	5.0984	2.5457	6.4313	1.5242	7.6441		4.2012	4.2012	5.2152	5.2152	2.7698	2.7698	6.6083	6.6083	2.1559	2.1559	8.5658	7.7658	7.7658	1.0944	1.0954	1.0954
H8	1.0988	2.1551	2.1551	2.7800	2.7800	4.2012	4.2012		1.7542	2.5100	3.0622	3.0622	2.5100	3.0967	2.5524	2.5524	3.0967	4.8824	4.7630	4.4258	4.8824	4.4258	4.7630
H9	1.0988	2.1551	2.1551	2.7800	2.7800	4.2012	4.2012	1.7542		3.0622	2.5100	2.5100	3.0622	2.5524	3.0967	3.0967	2.5524	4.8824	4.4258	4.7630	4.8824	4.7630	4.4258
H10	2.1557	1.0989	2.7800	2.1546	4.2057	2.7698	5.2152	2.5100	3.0622		1.7540	3.0987	2.5545	3.0598	2.5075	4.3963	4.7331	3.7763	3.1306	2.5890	6.1951	5.1435	5.4363
H11	2.1557	1.0989	2.7800	2.1546	4.2057	2.7698	5.2152	3.0622	2.5100	1.7540		2.5545	3.0987	2.5075	3.0598	4.7331	4.3963	3.7763	2.5890	3.1306	6.1951	5.4363	5.1435
H12	2.1557	2.7800	1.0989	4.2057	2.1546	5.2152	2.7698	3.0622	2.5100	3.0987	2.5545		1.7540	4.3963	4.7331	3.0598	2.5075	6.1951	5.1435	5.4363	3.7763	3.1306	2.5890
H13	2.1557	2.7800	1.0989	4.2057	2.1546	5.2152	2.7698	2.5100	3.0622	2.5545	3.0987	1.7540		4.7331	4.3963	2.5075	3.0598	6.1951	5.4363	5.1435	3.7763	2.5890	3.1306
H14	2.7783	2.1535	4.2034	1.0978	5.2225	2.1559	6.6083	3.0967	2.5524	3.0598	2.5075	4.3963	4.7331		1.7530	5.3974	5.1048	2.4997	2.5217	3.0749	7.3789	6.9948	6.7699
H15	2.7783	2.1535	4.2034	1.0978	5.2225	2.1559	6.6083	2.5524	3.0967	2.5075	3.0598	4.7331	4.3963	1.7530		5.1048	5.3974	2.4997	3.0749	2.5217	7.3789	6.7699	6.9948
H16	2.7783	4.2034	2.1535	5.2225	1.0978	6.6083	2.1559	2.5524	3.0967	4.3963	4.7331	3.0598	2.5075	5.3974	5.1048		1.7530	7.3789	6.9948	6.7699	2.4997	2.5217	3.0749
H17	2.7783	4.2034	2.1535	5.2225	1.0978	6.6083	2.1559	3.0967	2.5524	4.7331	4.3963	2.5075	3.0598	5.1048	5.3974	1.7530		7.3789	6.7699	6.9948	2.4997	3.0749	2.5217
H18	4.7262	3.4992	6.0288	2.1788	7.2778	1.0944	8.5658	4.8824	4.8824	3.7763	3.7763	6.1951	6.1951	2.4997	2.4997	7.3789	7.3789		1.7678	1.7678	9.4420	8.7256	8.7256
H19	4.2372	2.8137	5.2589	2.1743	6.6496	1.0954	7.7658	4.7630	4.4258	3.1306	2.5890	5.1435	5.4363	2.5217	3.0749	6.9948	6.7699	1.7678		1.7662	8.7256	7.9316	7.7325
H20	4.2372	2.8137	5.2589	2.1743	6.6496	1.0954	7.7658	4.4258	4.7630	2.5890	3.1306	5.4363	5.1435	3.0749	2.5217	6.7699	6.9948	1.7678	1.7662		8.7256	7.7325	7.9316
H21	4.7262	6.0288	3.4992	7.2778	2.1788	8.5658	1.0944	4.8824	4.8824	6.1951	6.1951	3.7763	3.7763	7.3789	7.3789	2.4997	2.4997	9.4420	8.7256	8.7256		1.7678	1.7678
H22	4.2372	5.2589	2.8137	6.6496	2.1743	7.7658	1.0954	4.4258	4.7630	5.1435	5.4363	3.1306	2.5890	6.9948	6.7699	2.5217	3.0749	8.7256	7.9316	7.7325	1.7678		1.7662
H23	4.2372	5.2589	2.8137	6.6496	2.1743	7.7658	1.0954	4.7630	4.4258	5.4363	5.1435	2.5890	3.1306	6.7699	6.9948	3.0749	2.5217	8.7256	7.7325	7.9316	1.7678	1.7662

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.543	C1	C2	H10	109.331
C1	C2	H11	109.331	C1	C3	C5	113.543
C1	C3	H12	109.331	C1	C3	H13	109.331
C2	C1	C3	113.504	C2	C1	H8	109.285
C2	C1	H9	109.285	C2	C4	C6	113.127
C2	C4	H14	109.205	C2	C4	H15	109.205
C3	C1	H8	109.285	C3	C1	H9	109.285
C3	C5	C7	113.127	C3	C5	H16	109.205
C3	C5	H17	109.205	C4	C2	H10	109.228
C4	C2	H11	109.228	C4	C6	H18	111.563
C4	C6	H19	111.146	C4	C6	H20	111.146
C5	C3	H12	109.228	C5	C3	H13	109.228
C5	C7	H21	111.563	C5	C7	H22	111.146
C5	C7	H23	111.146	C6	C4	H14	109.546
C6	C4	H15	109.546	C7	C5	H16	109.546
C7	C5	H17	109.546	H8	C1	H9	105.917
H10	C2	H11	105.897	H12	C3	H13	105.897
H14	C4	H15	105.961	H16	C5	H17	105.961
H18	C6	H19	107.668	H18	C6	H20	107.668
H19	C6	H20	107.457	H21	C7	H22	107.668
H21	C7	H23	107.668	H22	C7	H23	107.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.314
2	C	-0.308
3	C	-0.308
4	C	-0.314
5	C	-0.314
6	C	-0.517
7	C	-0.517
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.161
15	H	0.161
16	H	0.161
17	H	0.161
18	H	0.169
19	H	0.167
20	H	0.167
21	H	0.169
22	H	0.167
23	H	0.167

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	0.054	0.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.841	0.000	0.000
y	0.000	-48.678	0.000
z	0.000	0.000	-48.036

Traceless
	x	y	z
x	1.516	0.000	0.000
y	0.000	-1.240	0.000
z	0.000	0.000	-0.276

Polar
3z²-r²	-0.552
x²-y²	1.837
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	9.939	0.000	0.000
y	0.000	13.672	0.000
z	0.000	0.000	10.216

<r²> (average value of r²) Å²

<r²>	474.186
(<r²>)^1/2	21.776

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)