CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-274.431651
Energy at 298.15K	-274.449328
Nuclear repulsion energy	307.514455

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	2935	84.13
2	A₁	3159	2876	4.14
3	A₁	3155	2873	214.51
4	A₁	3145	2864	7.29
5	A₁	3139	2859	0.11
6	A₁	1613	1468	8.65
7	A₁	1600	1457	0.81
8	A₁	1589	1447	0.36
9	A₁	1587	1445	0.41
10	A₁	1530	1393	1.61
11	A₁	1511	1376	0.79
12	A₁	1416	1289	0.01
13	A₁	1242	1131	0.58
14	A₁	1137	1035	0.42
15	A₁	1064	968	0.01
16	A₁	978	890	0.68
17	A₁	446	406	0.02
18	A₁	320	291	0.00
19	A₁	108	98	0.00
20	A₂	3222	2934	0.00
21	A₂	3187	2902	0.00
22	A₂	3161	2878	0.00
23	A₂	1593	1451	0.00
24	A₂	1428	1301	0.00
25	A₂	1419	1292	0.00
26	A₂	1333	1214	0.00
27	A₂	1091	993	0.00
28	A₂	901	820	0.00
29	A₂	779	709	0.00
30	A₂	264	241	0.00
31	A₂	150	136	0.00
32	A₂	77	70	0.00
33	B₁	3223	2935	264.00
34	B₁	3201	2915	76.53
35	B₁	3173	2889	0.16
36	B₁	3156	2874	0.10
37	B₁	1593	1451	11.93
38	B₁	1434	1306	0.73
39	B₁	1387	1263	0.21
40	B₁	1297	1181	0.00
41	B₁	999	910	0.27
42	B₁	820	747	0.67
43	B₁	771	702	2.96
44	B₁	268	244	0.00
45	B₁	151	137	0.00
46	B₁	69	63	0.00
47	B₂	3223	2935	49.21
48	B₂	3157	2875	46.71
49	B₂	3150	2869	15.45
50	B₂	3137	2857	0.96
51	B₂	1607	1463	0.45
52	B₂	1592	1449	0.50
53	B₂	1586	1444	0.58
54	B₂	1541	1403	0.56
55	B₂	1521	1385	1.54
56	B₂	1475	1343	1.62
57	B₂	1346	1226	4.64
58	B₂	1163	1059	0.85
59	B₂	1136	1035	0.01
60	B₂	1107	1008	0.23
61	B₂	939	855	1.32
62	B₂	512	467	0.11
63	B₂	263	240	0.00

Unscaled Zero Point Vibrational Energy (zpe) 50280.0 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 45785.0 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 HF/aug-cc-pVDZ

A	B	C
0.40594	0.02415	0.02348

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.492
C2	0.000	1.279	-0.346
C3	0.000	-1.279	-0.346
C4	0.000	2.557	0.493
C5	0.000	-2.557	0.493
C6	0.000	3.832	-0.349
C7	0.000	-3.832	-0.349
H8	-0.875	0.000	1.148
H9	0.875	0.000	1.148
H10	-0.875	1.280	-1.003
H11	0.875	1.280	-1.003
H12	0.875	-1.280	-1.003
H13	-0.875	-1.280	-1.003
H14	0.875	2.558	1.148
H15	-0.875	2.558	1.148
H16	-0.875	-2.558	1.148
H17	0.875	-2.558	1.148
H18	0.000	4.722	0.283
H19	0.882	3.880	-0.991
H20	-0.882	3.880	-0.991
H21	0.000	-4.722	0.283
H22	-0.882	-3.880	-0.991
H23	0.882	-3.880	-0.991

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		1.5290	1.5290	2.5571	2.5571	3.9232	3.9232	1.0941	1.0941	2.1539	2.1539	2.1539	2.1539	2.7818	2.7818	2.7818	2.7818	4.7262	4.2462	4.2462	4.7262	4.2462	4.2462
C2	1.5290		2.5576	1.5290	3.9266	2.5533	5.1109	2.1530	2.1530	1.0942	1.0942	2.7831	2.7831	2.1529	2.1529	4.2093	4.2093	3.4999	2.8212	2.8212	6.0333	5.2731	5.2731
C3	1.5290	2.5576		3.9266	1.5290	5.1109	2.5533	2.1530	2.1530	2.7831	2.7831	1.0942	1.0942	4.2093	4.2093	2.1529	2.1529	6.0333	5.2731	5.2731	3.4999	2.8212	2.8212
C4	2.5571	1.5290	3.9266		5.1142	1.5276	6.4444	2.7812	2.7812	2.1525	2.1525	4.2104	4.2104	1.0934	1.0934	5.2304	5.2304	2.1746	2.1746	2.1746	7.2817	6.6644	6.6644
C5	2.5571	3.9266	1.5290	5.1142		6.4444	1.5276	2.7812	2.7812	4.2104	4.2104	2.1525	2.1525	5.2304	5.2304	1.0934	1.0934	7.2817	6.6644	6.6644	2.1746	2.1746	2.1746
C6	3.9232	2.5533	5.1109	1.5276	6.4444		7.6642	4.2063	4.2063	2.7760	2.7760	5.2278	5.2278	2.1520	2.1520	6.6209	6.6209	1.0912	1.0920	1.0920	8.5770	7.7888	7.7888
C7	3.9232	5.1109	2.5533	6.4444	1.5276	7.6642		4.2063	4.2063	5.2278	5.2278	2.7760	2.7760	6.6209	6.6209	2.1520	2.1520	8.5770	7.7888	7.7888	1.0912	1.0920	1.0920
H8	1.0941	2.1530	2.1530	2.7812	2.7812	4.2063	4.2063		1.7505	2.5034	3.0547	3.0547	2.5034	3.0992	2.5577	2.5577	3.0992	4.8793	4.7664	4.4307	4.8793	4.4307	4.7664
H9	1.0941	2.1530	2.1530	2.7812	2.7812	4.2063	4.2063	1.7505		3.0547	2.5034	2.5034	3.0547	2.5577	3.0992	3.0992	2.5577	4.8793	4.4307	4.7664	4.8793	4.7664	4.4307
H10	2.1539	1.0942	2.7831	2.1525	4.2104	2.7760	5.2278	2.5034	3.0547		1.7505	3.1016	2.5604	3.0534	2.5020	4.3997	4.7350	3.7767	3.1378	2.5997	6.2001	5.1601	5.4510
H11	2.1539	1.0942	2.7831	2.1525	4.2104	2.7760	5.2278	3.0547	2.5034	1.7505		2.5604	3.1016	2.5020	3.0534	4.7350	4.3997	3.7767	2.5997	3.1378	6.2001	5.4510	5.1601
H12	2.1539	2.7831	1.0942	4.2104	2.1525	5.2278	2.7760	3.0547	2.5034	3.1016	2.5604		1.7505	4.3997	4.7350	3.0534	2.5020	6.2001	5.1601	5.4510	3.7767	3.1378	2.5997
H13	2.1539	2.7831	1.0942	4.2104	2.1525	5.2278	2.7760	2.5034	3.0547	2.5604	3.1016	1.7505		4.7350	4.3997	2.5020	3.0534	6.2001	5.4510	5.1601	3.7767	2.5997	3.1378
H14	2.7818	2.1529	4.2093	1.0934	5.2304	2.1520	6.6209	3.0992	2.5577	3.0534	2.5020	4.3997	4.7350		1.7499	5.4064	5.1154	2.4892	2.5151	3.0679	7.3825	7.0076	6.7838
H15	2.7818	2.1529	4.2093	1.0934	5.2304	2.1520	6.6209	2.5577	3.0992	2.5020	3.0534	4.7350	4.3997	1.7499		5.1154	5.4064	2.4892	3.0679	2.5151	7.3825	6.7838	7.0076
H16	2.7818	4.2093	2.1529	5.2304	1.0934	6.6209	2.1520	2.5577	3.0992	4.3997	4.7350	3.0534	2.5020	5.4064	5.1154		1.7499	7.3825	7.0076	6.7838	2.4892	2.5151	3.0679
H17	2.7818	4.2093	2.1529	5.2304	1.0934	6.6209	2.1520	3.0992	2.5577	4.7350	4.3997	2.5020	3.0534	5.1154	5.4064	1.7499		7.3825	6.7838	7.0076	2.4892	3.0679	2.5151
H18	4.7262	3.4999	6.0333	2.1746	7.2817	1.0912	8.5770	4.8793	4.8793	3.7767	3.7767	6.2001	6.2001	2.4892	2.4892	7.3825	7.3825		1.7636	1.7636	9.4432	8.7400	8.7400
H19	4.2462	2.8212	5.2731	2.1746	6.6644	1.0920	7.7888	4.7664	4.4307	3.1378	2.5997	5.1601	5.4510	2.5151	3.0679	7.0076	6.7838	1.7636		1.7637	8.7400	7.9577	7.7598
H20	4.2462	2.8212	5.2731	2.1746	6.6644	1.0920	7.7888	4.4307	4.7664	2.5997	3.1378	5.4510	5.1601	3.0679	2.5151	6.7838	7.0076	1.7636	1.7637		8.7400	7.7598	7.9577
H21	4.7262	6.0333	3.4999	7.2817	2.1746	8.5770	1.0912	4.8793	4.8793	6.2001	6.2001	3.7767	3.7767	7.3825	7.3825	2.4892	2.4892	9.4432	8.7400	8.7400		1.7636	1.7636
H22	4.2462	5.2731	2.8212	6.6644	2.1746	7.7888	1.0920	4.4307	4.7664	5.1601	5.4510	3.1378	2.5997	7.0076	6.7838	2.5151	3.0679	8.7400	7.9577	7.7598	1.7636		1.7637
H23	4.2462	5.2731	2.8212	6.6644	2.1746	7.7888	1.0920	4.7664	4.4307	5.4510	5.1601	2.5997	3.1378	6.7838	7.0076	3.0679	2.5151	8.7400	7.7598	7.9577	1.7636	1.7637

picture of heptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.483	C1	C2	H10	109.272
C1	C2	H11	109.272	C1	C3	C5	113.483
C1	C3	H12	109.272	C1	C3	H13	109.272
C2	C1	C3	113.518	C2	C1	H8	109.204
C2	C1	H9	109.204	C2	C4	C6	113.301
C2	C4	H14	109.237	C2	C4	H15	109.237
C3	C1	H8	109.204	C3	C1	H9	109.204
C3	C5	C7	113.301	C3	C5	H16	109.237
C3	C5	H17	109.237	C4	C2	H10	109.160
C4	C2	H11	109.160	C4	C6	H18	111.179
C4	C6	H19	111.131	C4	C6	H20	111.131
C5	C3	H12	109.160	C5	C3	H13	109.160
C5	C7	H21	111.179	C5	C7	H22	111.131
C5	C7	H23	111.131	C6	C4	H14	109.261
C6	C4	H15	109.261	C7	C5	H16	109.261
C7	C5	H17	109.261	H8	C1	H9	106.251
H10	C2	H11	106.239	H12	C3	H13	106.239
H14	C4	H15	106.304	H16	C5	H17	106.304
H18	C6	H19	107.760	H18	C6	H20	107.760
H19	C6	H20	107.714	H21	C7	H22	107.760
H21	C7	H23	107.760	H22	C7	H23	107.714

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.183
2	C	0.227
3	C	0.227
4	C	0.433
5	C	0.433
6	C	0.558
7	C	0.558
8	H	-0.227
9	H	-0.227
10	H	-0.222
11	H	-0.222
12	H	-0.222
13	H	-0.222
14	H	-0.189
15	H	-0.189
16	H	-0.189
17	H	-0.189
18	H	-0.075
19	H	-0.093
20	H	-0.093
21	H	-0.075
22	H	-0.093
23	H	-0.093

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	0.090	0.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.862	0.000	0.000
y	0.000	-50.669	0.000
z	0.000	0.000	-49.695

Traceless
	x	y	z
x	2.320	0.000	0.000
y	0.000	-1.891	0.000
z	0.000	0.000	-0.430

Polar
3z²-r²	-0.859
x²-y²	2.807
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	10.943	0.000	0.000
y	0.000	15.358	0.000
z	0.000	0.000	11.669

<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/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C7H16 (heptane)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₆ (heptane)