CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-276.220429
Energy at 298.15K	-276.237605
Nuclear repulsion energy	307.807978

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3015	39.62
2	A₁	3049	2930	19.35
3	A₁	3041	2923	140.47
4	A₁	3031	2913	24.48
5	A₁	3025	2908	0.33
6	A₁	1483	1425	7.60
7	A₁	1472	1415	0.67
8	A₁	1459	1402	0.11
9	A₁	1456	1399	0.03
10	A₁	1398	1344	1.41
11	A₁	1382	1328	0.35
12	A₁	1291	1240	0.01
13	A₁	1160	1115	0.80
14	A₁	1094	1051	0.85
15	A₁	1025	985	0.00
16	A₁	919	883	1.58
17	A₁	403	387	0.05
18	A₁	302	290	0.00
19	A₁	93	89	0.00
20	A₂	3128	3007	0.00
21	A₂	3085	2965	0.00
22	A₂	3060	2941	0.00
23	A₂	1464	1407	0.00
24	A₂	1311	1260	0.00
25	A₂	1309	1258	0.00
26	A₂	1223	1176	0.00
27	A₂	1013	974	0.00
28	A₂	835	803	0.00
29	A₂	737	709	0.00
30	A₂	247	238	0.00
31	A₂	143	138	0.00
32	A₂	84	81	0.00
33	B₁	3129	3007	99.24
34	B₁	3093	2973	115.01
35	B₁	3073	2953	0.01
36	B₁	3052	2933	0.08
37	B₁	1464	1407	13.41
38	B₁	1319	1267	0.84
39	B₁	1274	1225	0.05
40	B₁	1189	1143	0.12
41	B₁	926	890	0.98
42	B₁	766	736	1.53
43	B₁	736	707	5.67
44	B₁	248	239	0.00
45	B₁	152	146	0.00
46	B₁	65	62	0.00
47	B₂	3137	3015	29.05
48	B₂	3048	2930	47.12
49	B₂	3039	2922	0.49
50	B₂	3025	2908	0.00
51	B₂	1478	1421	0.73
52	B₂	1464	1407	0.73
53	B₂	1455	1398	0.36
54	B₂	1406	1351	0.86
55	B₂	1392	1338	1.07
56	B₂	1346	1294	2.93
57	B₂	1232	1184	5.83
58	B₂	1100	1057	0.44
59	B₂	1081	1039	1.31
60	B₂	1068	1026	0.00
61	B₂	894	859	2.40
62	B₂	473	454	0.05
63	B₂	232	223	0.00

Unscaled Zero Point Vibrational Energy (zpe) 47604.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 45757.0 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 B1B95/cc-pVDZ

A	B	C
0.40395	0.02432	0.02364

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.490
C2	0.000	1.275	-0.342
C3	0.000	-1.275	-0.342
C4	0.000	2.549	0.491
C5	0.000	-2.549	0.491
C6	0.000	3.817	-0.349
C7	0.000	-3.817	-0.349
H8	-0.880	0.000	1.157
H9	0.880	0.000	1.157
H10	-0.880	1.275	-1.009
H11	0.880	1.275	-1.009
H12	0.880	-1.275	-1.009
H13	-0.880	-1.275	-1.009
H14	0.879	2.546	1.157
H15	-0.879	2.546	1.157
H16	-0.879	-2.546	1.157
H17	0.879	-2.546	1.157
H18	0.000	4.720	0.277
H19	0.886	3.863	-1.000
H20	-0.886	3.863	-1.000
H21	0.000	-4.720	0.277
H22	-0.886	-3.863	-1.000
H23	0.886	-3.863	-1.000

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		1.5220	1.5220	2.5493	2.5493	3.9078	3.9078	1.1038	1.1038	2.1556	2.1556	2.1556	2.1556	2.7748	2.7748	2.7748	2.7748	4.7245	4.2345	4.2345	4.7245	4.2345	4.2345
C2	1.5220		2.5491	1.5226	3.9135	2.5420	5.0911	2.1551	2.1551	1.1039	1.1039	2.7786	2.7786	2.1529	2.1529	4.1970	4.1970	3.5003	2.8143	2.8143	6.0261	5.2551	5.2551
C3	1.5220	2.5491		3.9135	1.5226	5.0911	2.5420	2.1551	2.1551	2.7786	2.7786	1.1039	1.1039	4.1970	4.1970	2.1529	2.1529	6.0261	5.2551	5.2551	3.5003	2.8143	2.8143
C4	2.5493	1.5226	3.9135		5.0986	1.5204	6.4210	2.7778	2.7778	2.1553	2.1553	4.2012	4.2012	1.1029	1.1029	5.2133	5.2133	2.1808	2.1758	2.1758	7.2721	6.6430	6.6430
C5	2.5493	3.9135	1.5226	5.0986		6.4210	1.5204	2.7778	2.7778	4.2012	4.2012	2.1553	2.1553	5.2133	5.2133	1.1029	1.1029	7.2721	6.6430	6.6430	2.1808	2.1758	2.1758
C6	3.9078	2.5420	5.0911	1.5204	6.4210		7.6331	4.1962	4.1962	2.7690	2.7690	5.2092	5.2092	2.1576	2.1576	6.5971	6.5971	1.0990	1.1005	1.1005	8.5592	7.7582	7.7582
C7	3.9078	5.0911	2.5420	6.4210	1.5204	7.6331		4.1962	4.1962	5.2092	5.2092	2.7690	2.7690	6.5971	6.5971	2.1576	2.1576	8.5592	7.7582	7.7582	1.0990	1.1005	1.1005
H8	1.1038	2.1551	2.1551	2.7778	2.7778	4.1962	4.1962		1.7596	2.5130	3.0678	3.0678	2.5130	3.0945	2.5459	2.5459	3.0945	4.8809	4.7639	4.4245	4.8809	4.4245	4.7639
H9	1.1038	2.1551	2.1551	2.7778	2.7778	4.1962	4.1962	1.7596		3.0678	2.5130	2.5130	3.0678	2.5459	3.0945	3.0945	2.5459	4.8809	4.4245	4.7639	4.8809	4.7639	4.4245
H10	2.1556	1.1039	2.7786	2.1553	4.2012	2.7690	5.2092	2.5130	3.0678		1.7597	3.0987	2.5506	3.0655	2.5106	4.3920	4.7312	3.7804	3.1332	2.5881	6.1941	5.1386	5.4336
H11	2.1556	1.1039	2.7786	2.1553	4.2012	2.7690	5.2092	3.0678	2.5130	1.7597		2.5506	3.0987	2.5106	3.0655	4.7312	4.3920	3.7804	2.5881	3.1332	6.1941	5.4336	5.1386
H12	2.1556	2.7786	1.1039	4.2012	2.1553	5.2092	2.7690	3.0678	2.5130	3.0987	2.5506		1.7597	4.3920	4.7312	3.0655	2.5106	6.1941	5.1386	5.4336	3.7804	3.1332	2.5881
H13	2.1556	2.7786	1.1039	4.2012	2.1553	5.2092	2.7690	2.5130	3.0678	2.5506	3.0987	1.7597		4.7312	4.3920	2.5106	3.0655	6.1941	5.4336	5.1386	3.7804	2.5881	3.1332
H14	2.7748	2.1529	4.1970	1.1029	5.2133	2.1576	6.5971	3.0945	2.5459	3.0655	2.5106	4.3920	4.7312		1.7586	5.3870	5.0919	2.5043	2.5271	3.0827	7.3713	6.9890	6.7623
H15	2.7748	2.1529	4.1970	1.1029	5.2133	2.1576	6.5971	2.5459	3.0945	2.5106	3.0655	4.7312	4.3920	1.7586		5.0919	5.3870	2.5043	3.0827	2.5271	7.3713	6.7623	6.9890
H16	2.7748	4.1970	2.1529	5.2133	1.1029	6.5971	2.1576	2.5459	3.0945	4.3920	4.7312	3.0655	2.5106	5.3870	5.0919		1.7586	7.3713	6.9890	6.7623	2.5043	2.5271	3.0827
H17	2.7748	4.1970	2.1529	5.2133	1.1029	6.5971	2.1576	3.0945	2.5459	4.7312	4.3920	2.5106	3.0655	5.0919	5.3870	1.7586		7.3713	6.7623	6.9890	2.5043	3.0827	2.5271
H18	4.7245	3.5003	6.0261	2.1808	7.2721	1.0990	8.5592	4.8809	4.8809	3.7804	3.7804	6.1941	6.1941	2.5043	2.5043	7.3713	7.3713		1.7747	1.7747	9.4393	8.7226	8.7226
H19	4.2345	2.8143	5.2551	2.1758	6.6430	1.1005	7.7582	4.7639	4.4245	3.1332	2.5881	5.1386	5.4336	2.5271	3.0827	6.9890	6.7623	1.7747		1.7726	8.7226	7.9273	7.7266
H20	4.2345	2.8143	5.2551	2.1758	6.6430	1.1005	7.7582	4.4245	4.7639	2.5881	3.1332	5.4336	5.1386	3.0827	2.5271	6.7623	6.9890	1.7747	1.7726		8.7226	7.7266	7.9273
H21	4.7245	6.0261	3.5003	7.2721	2.1808	8.5592	1.0990	4.8809	4.8809	6.1941	6.1941	3.7804	3.7804	7.3713	7.3713	2.5043	2.5043	9.4393	8.7226	8.7226		1.7747	1.7747
H22	4.2345	5.2551	2.8143	6.6430	2.1758	7.7582	1.1005	4.4245	4.7639	5.1386	5.4336	3.1332	2.5881	6.9890	6.7623	2.5271	3.0827	8.7226	7.9273	7.7266	1.7747		1.7726
H23	4.2345	5.2551	2.8143	6.6430	2.1758	7.7582	1.1005	4.7639	4.4245	5.4336	5.1386	2.5881	3.1332	6.7623	6.9890	3.0827	2.5271	8.7226	7.7266	7.9273	1.7747	1.7726

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.715	C1	C2	H10	109.309
C1	C2	H11	109.309	C1	C3	C5	113.715
C1	C3	H12	109.309	C1	C3	H13	109.309
C2	C1	C3	113.734	C2	C1	H8	109.275
C2	C1	H9	109.275	C2	C4	C6	113.310
C2	C4	H14	109.122	C2	C4	H15	109.122
C3	C1	H8	109.275	C3	C1	H9	109.275
C3	C5	C7	113.310	C3	C5	H16	109.122
C3	C5	H17	109.122	C4	C2	H10	109.254
C4	C2	H11	109.254	C4	C6	H18	111.719
C4	C6	H19	111.228	C4	C6	H20	111.228
C5	C3	H12	109.254	C5	C3	H13	109.254
C5	C7	H21	111.719	C5	C7	H22	111.228
C5	C7	H23	111.228	C6	C4	H14	109.637
C6	C4	H15	109.637	C7	C5	H16	109.637
C7	C5	H17	109.637	H8	C1	H9	105.694
H10	C2	H11	105.687	H12	C3	H13	105.687
H14	C4	H15	105.729	H16	C5	H17	105.729
H18	C6	H19	107.582	H18	C6	H20	107.582
H19	C6	H20	107.287	H21	C7	H22	107.582
H21	C7	H23	107.582	H22	C7	H23	107.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.039
2	C	-0.045
3	C	-0.045
4	C	-0.075
5	C	-0.075
6	C	-0.030
7	C	-0.030
8	H	0.016
9	H	0.016
10	H	0.016
11	H	0.016
12	H	0.016
13	H	0.016
14	H	0.020
15	H	0.020
16	H	0.020
17	H	0.020
18	H	0.025
19	H	0.028
20	H	0.028
21	H	0.025
22	H	0.028
23	H	0.028

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	0.063	0.063
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.366	0.000	0.000
y	0.000	-49.095	0.000
z	0.000	0.000	-48.610

Traceless
	x	y	z
x	1.486	0.000	0.000
y	0.000	-1.106	0.000
z	0.000	0.000	-0.380

Polar
3z²-r²	-0.760
x²-y²	1.728
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	10.486	0.000	0.000
y	0.000	14.859	0.000
z	0.000	0.000	11.029

<r²> (average value of r²) Å²

<r²>	473.487
(<r²>)^1/2	21.760

All results from a given calculation for C₇H₁₆ (heptane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)