CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-235.408558
Energy at 298.15K	-235.423992
Nuclear repulsion energy	244.518582

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	2920	0.00
2	A_g	3173	2870	0.00
3	A_g	3163	2861	0.00
4	A_g	3154	2853	0.00
5	A_g	1640	1483	0.00
6	A_g	1624	1469	0.00
7	A_g	1619	1464	0.00
8	A_g	1558	1409	0.00
9	A_g	1550	1402	0.00
10	A_g	1465	1325	0.00
11	A_g	1254	1134	0.00
12	A_g	1136	1028	0.00
13	A_g	1076	973	0.00
14	A_g	976	882	0.00
15	A_g	391	353	0.00
16	A_g	318	288	0.00
17	A_u	3232	2923	297.72
18	A_u	3206	2899	45.73
19	A_u	3173	2870	0.04
20	A_u	1632	1476	13.36
21	A_u	1458	1318	1.05
22	A_u	1364	1234	0.08
23	A_u	1095	990	0.18
24	A_u	868	785	0.61
25	A_u	778	703	2.81
26	A_u	271	245	0.00
27	A_u	107	97	0.00
28	A_u	79	71	0.01
29	B_g	3229	2920	0.00
30	B_g	3189	2884	0.00
31	B_g	3165	2863	0.00
32	B_g	1633	1477	0.00
33	B_g	1453	1314	0.00
34	B_g	1425	1289	0.00
35	B_g	1314	1188	0.00
36	B_g	980	886	0.00
37	B_g	796	720	0.00
38	B_g	259	235	0.00
39	B_g	159	144	0.00
40	B_u	3229	2920	159.84
41	B_u	3171	2868	64.41
42	B_u	3169	2866	196.56
43	B_u	3154	2852	6.97
44	B_u	1645	1488	8.68
45	B_u	1632	1476	1.46
46	B_u	1618	1464	0.63
47	B_u	1553	1404	4.77
48	B_u	1524	1378	0.96
49	B_u	1386	1254	3.14
50	B_u	1160	1049	2.67
51	B_u	1123	1015	0.21
52	B_u	947	857	2.01
53	B_u	499	452	0.04
54	B_u	142	128	0.00

Unscaled Zero Point Vibrational Energy (zpe) 44069.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 39856.6 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/6-311G*

A	B	C
0.49255	0.03788	0.03658

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

Geometric Data calculated at HF/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.394	2.899	0.000
C2	-1.394	-2.899	0.000
C3	0.000	0.764	0.000
C4	0.000	-0.764	0.000
C5	-1.402	-1.372	0.000
C6	1.402	1.372	0.000
H7	-2.403	-3.300	0.000
H8	2.403	3.300	0.000
H9	0.886	3.290	0.876
H10	0.886	3.290	-0.876
H11	-0.886	-3.290	-0.876
H12	-0.886	-3.290	0.876
H13	1.951	1.015	-0.869
H14	1.951	1.015	0.869
H15	-1.951	-1.015	-0.869
H16	-1.951	-1.015	0.869
H17	-0.547	1.125	0.870
H18	-0.547	1.125	-0.870
H19	0.547	-1.125	-0.870
H20	0.547	-1.125	0.870

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		6.4330	2.5495	3.9191	5.1046	1.5268	7.2692	1.0855	1.0862	1.0862	6.6532	6.6532	2.1481	2.1481	5.2208	5.2208	2.7697	2.7697	4.2026	4.2026
C2	6.4330		3.9191	2.5495	1.5268	5.1046	1.0855	7.2692	6.6532	6.6532	1.0862	1.0862	5.2208	5.2208	2.1481	2.1481	4.2026	4.2026	2.7697	2.7697
C3	2.5495	3.9191		1.5282	2.5551	1.5284	4.7213	3.4935	2.8165	2.8165	4.2413	4.2413	2.1502	2.1502	2.7792	2.7792	1.0889	1.0889	2.1502	2.1502
C4	3.9191	2.5495	1.5282		1.5284	2.5551	3.4935	4.7213	4.2413	4.2413	2.8165	2.8165	2.7792	2.7792	2.1502	2.1502	2.1502	2.1502	1.0889	1.0889
C5	5.1046	1.5268	2.5551	1.5284		3.9235	2.1724	6.0254	5.2665	5.2665	2.1714	2.1714	4.2063	4.2063	1.0880	1.0880	2.7787	2.7787	2.1488	2.1488
C6	1.5268	5.1046	1.5284	2.5551	3.9235		6.0254	2.1724	2.1714	2.1714	5.2665	5.2665	1.0880	1.0880	4.2063	4.2063	2.1488	2.1488	2.7787	2.7787
H7	7.2692	1.0855	4.7213	3.4935	2.1724	6.0254		8.1643	7.4170	7.4170	1.7521	1.7521	6.1907	6.1907	2.4867	2.4867	4.8765	4.8765	3.7669	3.7669
H8	1.0855	7.2692	3.4935	4.7213	6.0254	2.1724	8.1643		1.7521	1.7521	7.4170	7.4170	2.4867	2.4867	6.1907	6.1907	3.7669	3.7669	4.8765	4.8765
H9	1.0862	6.6532	2.8165	4.2413	5.2665	2.1714	7.4170	1.7521		1.7523	7.0362	6.8145	3.0592	2.5124	5.4426	5.1551	2.5963	3.1288	4.7597	4.4279
H10	1.0862	6.6532	2.8165	4.2413	5.2665	2.1714	7.4170	1.7521	1.7523		6.8145	7.0362	2.5124	3.0592	5.1551	5.4426	3.1288	2.5963	4.4279	4.7597
H11	6.6532	1.0862	4.2413	2.8165	2.1714	5.2665	1.7521	7.4170	7.0362	6.8145		1.7523	5.1551	5.4426	2.5124	3.0592	4.7597	4.4279	2.5963	3.1288
H12	6.6532	1.0862	4.2413	2.8165	2.1714	5.2665	1.7521	7.4170	6.8145	7.0362	1.7523		5.4426	5.1551	3.0592	2.5124	4.4279	4.7597	3.1288	2.5963
H13	2.1481	5.2208	2.1502	2.7792	4.2063	1.0880	6.1907	2.4867	3.0592	2.5124	5.1551	5.4426		1.7387	4.3973	4.7286	3.0453	2.4999	2.5588	3.0938
H14	2.1481	5.2208	2.1502	2.7792	4.2063	1.0880	6.1907	2.4867	2.5124	3.0592	5.4426	5.1551	1.7387		4.7286	4.3973	2.4999	3.0453	3.0938	2.5588
H15	5.2208	2.1481	2.7792	2.1502	1.0880	4.2063	2.4867	6.1907	5.4426	5.1551	2.5124	3.0592	4.3973	4.7286		1.7387	3.0938	2.5588	2.4999	3.0453
H16	5.2208	2.1481	2.7792	2.1502	1.0880	4.2063	2.4867	6.1907	5.1551	5.4426	3.0592	2.5124	4.7286	4.3973	1.7387		2.5588	3.0938	3.0453	2.4999
H17	2.7697	4.2026	1.0889	2.1502	2.7787	2.1488	4.8765	3.7669	2.5963	3.1288	4.7597	4.4279	3.0453	2.4999	3.0938	2.5588		1.7395	3.0468	2.5014
H18	2.7697	4.2026	1.0889	2.1502	2.7787	2.1488	4.8765	3.7669	3.1288	2.5963	4.4279	4.7597	2.4999	3.0453	2.5588	3.0938	1.7395		2.5014	3.0468
H19	4.2026	2.7697	2.1502	1.0889	2.1488	2.7787	3.7669	4.8765	4.7597	4.4279	2.5963	3.1288	2.5588	3.0938	2.4999	3.0453	3.0468	2.5014		1.7395
H20	4.2026	2.7697	2.1502	1.0889	2.1488	2.7787	3.7669	4.8765	4.4279	4.7597	3.1288	2.5963	3.0938	2.5588	3.0453	2.4999	2.5014	3.0468	1.7395

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.122	C1	C6	H13	109.326
C1	C6	H14	109.326	C2	C5	C4	113.122
C2	C5	H15	109.326	C2	C5	H16	109.326
C3	C4	C5	113.425	C3	C4	H19	109.345
C3	C4	H20	109.345	C3	C6	H13	109.376
C3	C6	H14	109.376	C4	C3	C6	113.425
C4	C3	H17	109.345	C4	C3	H18	109.345
C4	C5	H15	109.376	C4	C5	H16	109.376
C5	C2	H7	111.404	C5	C2	H11	111.285
C5	C2	H12	111.285	C5	C4	H19	109.217
C5	C4	H20	109.217	C6	C1	H8	111.404
C6	C1	H9	111.285	C6	C1	H10	111.285
C6	C3	H17	109.217	C6	C3	H18	109.217
H7	C2	H11	107.564	H7	C2	H12	107.564
H8	C1	H9	107.564	H8	C1	H10	107.564
H9	C1	H10	107.540	H11	C2	H12	107.540
H13	C6	H14	106.073	H15	C5	H16	106.073
H17	C3	H18	106.025	H19	C4	H20	106.025

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.612	-0.240	-0.303
2	C	-0.612	-0.240	-0.325
3	C	-0.399	-0.042	-0.039
4	C	-0.399	-0.042	-0.096
5	C	-0.400	0.284	0.321
6	C	-0.400	0.284	0.268
7	H	0.208	0.046	0.067
8	H	0.208	0.046	0.065
9	H	0.203	0.045	0.063
10	H	0.203	0.045	0.063
11	H	0.203	0.045	0.067
12	H	0.203	0.045	0.067
13	H	0.199	-0.063	-0.053
14	H	0.199	-0.063	-0.053
15	H	0.199	-0.063	-0.065
16	H	0.199	-0.063	-0.065
17	H	0.199	-0.006	-0.000
18	H	0.199	-0.006	-0.000
19	H	0.199	-0.006	0.009
20	H	0.199	-0.006	0.009

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	-0.005	0.001	0.000	0.005

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.594	-0.129	0.000
y	-0.129	-44.011	0.000
z	0.000	0.000	-41.417

Traceless
	x	y	z
x	0.119	-0.129	0.000
y	-0.129	-2.005	0.000
z	0.000	0.000	1.886

Polar
3z²-r²	3.771
x²-y²	1.416
xy	-0.129
xz	0.000
yz	0.000

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

	x	y	z
x	9.692	0.975	0.000
y	0.975	10.953	0.000
z	0.000	0.000	8.806

<r²> (average value of r²) Å²

<r²>	318.468
(<r²>)^1/2	17.846

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/6-311G*

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)