CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-41.081210
Energy at 298.15K	-41.096531
Nuclear repulsion energy	141.055494

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3271	2937	0.00
2	A_g	3216	2888	0.00
3	A_g	3203	2876	0.00
4	A_g	3200	2874	0.00
5	A_g	1636	1469	0.00
6	A_g	1618	1453	0.00
7	A_g	1616	1451	0.00
8	A_g	1566	1406	0.00
9	A_g	1544	1387	0.00
10	A_g	1449	1302	0.00
11	A_g	1248	1121	0.00
12	A_g	1140	1024	0.00
13	A_g	1082	971	0.00
14	A_g	969	870	0.00
15	A_g	386	347	0.00
16	A_g	312	280	0.00
17	A_u	3282	2947	413.56
18	A_u	3258	2926	29.49
19	A_u	3230	2901	0.01
20	A_u	1625	1460	11.13
21	A_u	1445	1298	1.06
22	A_u	1351	1214	0.03
23	A_u	1082	972	0.29
24	A_u	847	761	0.55
25	A_u	757	680	2.49
26	A_u	266	239	0.00
27	A_u	107	96	0.00
28	A_u	79	71	0.01
29	B_g	3277	2943	0.00
30	B_g	3244	2913	0.00
31	B_g	3220	2892	0.00
32	B_g	1626	1460	0.00
33	B_g	1443	1296	0.00
34	B_g	1412	1268	0.00
35	B_g	1280	1150	0.00
36	B_g	959	862	0.00
37	B_g	777	698	0.00
38	B_g	255	229	0.00
39	B_g	158	142	0.00
40	B_u	3271	2937	194.05
41	B_u	3214	2886	95.68
42	B_u	3208	2881	221.64
43	B_u	3198	2871	20.73
44	B_u	1637	1470	5.41
45	B_u	1628	1462	0.49
46	B_u	1614	1450	0.80
47	B_u	1554	1395	1.92
48	B_u	1513	1359	2.50
49	B_u	1369	1229	8.36
50	B_u	1153	1036	1.69
51	B_u	1125	1010	0.17
52	B_u	949	852	2.11
53	B_u	490	440	0.03
54	B_u	138	124	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44247.5 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 39734.3 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 HF/CEP-31G*

A	B	C
0.48345	0.03746	0.03616

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.403	2.915	0.000
C2	-1.403	-2.915	0.000
C3	0.000	0.770	0.000
C4	0.000	-0.770	0.000
C5	-1.417	-1.375	0.000
C6	1.417	1.375	0.000
H7	-2.417	-3.321	0.000
H8	2.417	3.321	0.000
H9	0.887	3.302	0.883
H10	0.887	3.302	-0.883
H11	-0.887	-3.302	-0.883
H12	-0.887	-3.302	0.883
H13	1.964	1.017	-0.876
H14	1.964	1.017	0.876
H15	-1.964	-1.017	-0.876
H16	-1.964	-1.017	0.876
H17	-0.546	1.132	0.876
H18	-0.546	1.132	-0.876
H19	0.546	-1.132	-0.876
H20	0.546	-1.132	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		6.4703	2.5630	3.9433	5.1338	1.5402	7.3128	1.0922	1.0929	1.0929	6.6839	6.6839	2.1645	2.1645	5.2503	5.2503	2.7831	2.7831	4.2288	4.2288
C2	6.4703		3.9433	2.5630	1.5402	5.1338	1.0922	7.3128	6.6839	6.6839	1.0929	1.0929	5.2503	5.2503	2.1645	2.1645	4.2288	4.2288	2.7831	2.7831
C3	2.5630	3.9433		1.5403	2.5708	1.5404	4.7515	3.5138	2.8241	2.8241	4.2599	4.2599	2.1646	2.1646	2.7963	2.7963	1.0943	1.0943	2.1645	2.1645
C4	3.9433	2.5630	1.5403		1.5404	2.5708	3.5138	4.7515	4.2599	4.2599	2.8241	2.8241	2.7963	2.7963	2.1646	2.1646	2.1645	2.1645	1.0943	1.0943
C5	5.1338	1.5402	2.5708	1.5404		3.9486	2.1877	6.0619	5.2877	5.2877	2.1845	2.1845	4.2330	4.2330	1.0934	1.0934	2.7950	2.7950	2.1632	2.1632
C6	1.5402	5.1338	1.5404	2.5708	3.9486		6.0619	2.1877	2.1845	2.1845	5.2877	5.2877	1.0934	1.0934	4.2330	4.2330	2.1632	2.1632	2.7950	2.7950
H7	7.3128	1.0922	4.7515	3.5138	2.1877	6.0619		8.2144	7.4535	7.4535	1.7662	1.7662	6.2270	6.2270	2.5060	2.5060	4.9088	4.9088	3.7865	3.7865
H8	1.0922	7.3128	3.5138	4.7515	6.0619	2.1877	8.2144		1.7662	1.7662	7.4535	7.4535	2.5060	2.5060	6.2270	6.2270	3.7865	3.7865	4.9088	4.9088
H9	1.0929	6.6839	2.8241	4.2599	5.2877	2.1845	7.4535	1.7662		1.7651	7.0621	6.8379	3.0778	2.5257	5.4658	5.1751	2.6004	3.1394	4.7823	4.4471
H10	1.0929	6.6839	2.8241	4.2599	5.2877	2.1845	7.4535	1.7662	1.7651		6.8379	7.0621	2.5257	3.0778	5.1751	5.4658	3.1394	2.6004	4.4471	4.7823
H11	6.6839	1.0929	4.2599	2.8241	2.1845	5.2877	1.7662	7.4535	7.0621	6.8379		1.7651	5.1751	5.4658	2.5257	3.0778	4.7823	4.4471	2.6004	3.1394
H12	6.6839	1.0929	4.2599	2.8241	2.1845	5.2877	1.7662	7.4535	6.8379	7.0621	1.7651		5.4658	5.1751	3.0778	2.5257	4.4471	4.7823	3.1394	2.6004
H13	2.1645	5.2503	2.1646	2.7963	4.2330	1.0934	6.2270	2.5060	3.0778	2.5257	5.1751	5.4658		1.7527	4.4232	4.7578	3.0635	2.5126	2.5748	3.1147
H14	2.1645	5.2503	2.1646	2.7963	4.2330	1.0934	6.2270	2.5060	2.5257	3.0778	5.4658	5.1751	1.7527		4.7578	4.4232	2.5126	3.0635	3.1147	2.5748
H15	5.2503	2.1645	2.7963	2.1646	1.0934	4.2330	2.5060	6.2270	5.4658	5.1751	2.5257	3.0778	4.4232	4.7578		1.7527	3.1147	2.5748	2.5126	3.0635
H16	5.2503	2.1645	2.7963	2.1646	1.0934	4.2330	2.5060	6.2270	5.1751	5.4658	3.0778	2.5257	4.7578	4.4232	1.7527		2.5748	3.1147	3.0635	2.5126
H17	2.7831	4.2288	1.0943	2.1645	2.7950	2.1632	4.9088	3.7865	2.6004	3.1394	4.7823	4.4471	3.0635	2.5126	3.1147	2.5748		1.7527	3.0647	2.5140
H18	2.7831	4.2288	1.0943	2.1645	2.7950	2.1632	4.9088	3.7865	3.1394	2.6004	4.4471	4.7823	2.5126	3.0635	2.5748	3.1147	1.7527		2.5140	3.0647
H19	4.2288	2.7831	2.1645	1.0943	2.1632	2.7950	3.7865	4.9088	4.7823	4.4471	2.6004	3.1394	2.5748	3.1147	2.5126	3.0635	3.0647	2.5140		1.7527
H20	4.2288	2.7831	2.1645	1.0943	2.1632	2.7950	3.7865	4.9088	4.4471	4.7823	3.1394	2.6004	3.1147	2.5748	3.0635	2.5126	2.5140	3.0647	1.7527

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.608	C1	C6	H13	109.381
C1	C6	H14	109.381	C2	C5	C4	112.608
C2	C5	H15	109.381	C2	C5	H16	109.381
C3	C4	C5	113.126	C3	C4	H19	109.319
C3	C4	H20	109.319	C3	C6	H13	109.369
C3	C6	H14	109.369	C4	C3	C6	113.126
C4	C3	H17	109.319	C4	C3	H18	109.319
C4	C5	H15	109.369	C4	C5	H16	109.369
C5	C2	H7	111.285	C5	C2	H11	110.982
C5	C2	H12	110.982	C5	C4	H19	109.214
C5	C4	H20	109.214	C6	C1	H8	111.285
C6	C1	H9	110.982	C6	C1	H10	110.982
C6	C3	H17	109.214	C6	C3	H18	109.214
H7	C2	H11	107.861	H7	C2	H12	107.861
H8	C1	H9	107.861	H8	C1	H10	107.861
H9	C1	H10	107.715	H11	C2	H12	107.715
H13	C6	H14	106.548	H15	C5	H16	106.548
H17	C3	H18	106.428	H19	C4	H20	106.428

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.294
2	C	-0.294
3	C	-0.223
4	C	-0.223
5	C	-0.076
6	C	-0.076
7	H	0.135
8	H	0.135
9	H	0.089
10	H	0.089
11	H	0.089
12	H	0.089
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.071
17	H	0.068
18	H	0.068
19	H	0.068
20	H	0.068

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.979	-0.369	0.000
y	-0.369	-43.637	0.000
z	0.000	0.000	-40.416

Traceless
	x	y	z
x	0.047	-0.369	0.000
y	-0.369	-2.440	0.000
z	0.000	0.000	2.392

Polar
3z²-r²	4.784
x²-y²	1.658
xy	-0.369
xz	0.000
yz	0.000

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

	x	y	z
x	8.941	1.148	0.000
y	1.148	10.608	0.000
z	0.000	0.000	7.996

<r²> (average value of r²) Å²

<r²>	261.534
(<r²>)^1/2	16.172

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/CEP-31G*

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)