CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-235.384897
Energy at 298.15K	-235.400353
Nuclear repulsion energy	244.090163

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	2942	0.00
2	A_g	3171	2879	0.00
3	A_g	3159	2868	0.00
4	A_g	3150	2860	0.00
5	A_g	1607	1459	0.00
6	A_g	1591	1444	0.00
7	A_g	1590	1443	0.00
8	A_g	1546	1404	0.00
9	A_g	1524	1383	0.00
10	A_g	1446	1313	0.00
11	A_g	1247	1132	0.00
12	A_g	1143	1038	0.00
13	A_g	1083	983	0.00
14	A_g	971	882	0.00
15	A_g	392	355	0.00
16	A_g	317	288	0.00
17	A_u	3241	2942	200.85
18	A_u	3211	2915	76.62
19	A_u	3178	2886	0.05
20	A_u	1595	1448	11.70
21	A_u	1437	1304	0.84
22	A_u	1347	1223	0.01
23	A_u	1080	981	0.28
24	A_u	863	784	0.82
25	A_u	782	710	2.77
26	A_u	275	249	0.00
27	A_u	108	98	0.00
28	A_u	80	72	0.00
29	B_g	3239	2941	0.00
30	B_g	3194	2900	0.00
31	B_g	3170	2879	0.00
32	B_g	1595	1448	0.00
33	B_g	1429	1298	0.00
34	B_g	1407	1277	0.00
35	B_g	1301	1181	0.00
36	B_g	970	881	0.00
37	B_g	797	723	0.00
38	B_g	263	239	0.00
39	B_g	161	146	0.00
40	B_u	3241	2943	116.46
41	B_u	3169	2877	48.95
42	B_u	3163	2872	186.66
43	B_u	3149	2859	10.38
44	B_u	1612	1463	6.16
45	B_u	1598	1451	1.33
46	B_u	1587	1441	1.01
47	B_u	1532	1391	3.69
48	B_u	1502	1364	1.23
49	B_u	1366	1240	6.83
50	B_u	1153	1047	1.90
51	B_u	1127	1023	0.04
52	B_u	950	862	2.02
53	B_u	498	452	0.05
54	B_u	141	128	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43842.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 39808.5 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/cc-pVDZ

A	B	C
0.49037	0.03782	0.03653

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.394	2.901	0.000
C2	-1.394	-2.901	0.000
C3	0.000	0.764	0.000
C4	0.000	-0.764	0.000
C5	-1.400	-1.375	0.000
C6	1.400	1.375	0.000
H7	-2.410	-3.302	0.000
H8	2.410	3.302	0.000
H9	0.881	3.294	0.883
H10	0.881	3.294	-0.883
H11	-0.881	-3.294	-0.883
H12	-0.881	-3.294	0.883
H13	1.952	1.015	-0.875
H14	1.952	1.015	0.875
H15	-1.952	-1.015	-0.875
H16	-1.952	-1.015	0.875
H17	-0.551	1.126	0.876
H18	-0.551	1.126	-0.876
H19	0.551	-1.126	-0.876
H20	0.551	-1.126	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		6.4367	2.5514	3.9208	5.1077	1.5262	7.2762	1.0926	1.0935	1.0935	6.6581	6.6581	2.1529	2.1529	5.2243	5.2243	2.7747	2.7747	4.2063	4.2063
C2	6.4367		3.9208	2.5514	1.5262	5.1077	1.0926	7.2762	6.6581	6.6581	1.0935	1.0935	5.2243	5.2243	2.1529	2.1529	4.2063	4.2063	2.7747	2.7747
C3	2.5514	3.9208		1.5277	2.5563	1.5279	4.7263	3.5000	2.8207	2.8207	4.2450	4.2450	2.1538	2.1538	2.7821	2.7821	1.0962	1.0962	2.1544	2.1544
C4	3.9208	2.5514	1.5277		1.5279	2.5563	3.5000	4.7263	4.2450	4.2450	2.8207	2.8207	2.7821	2.7821	2.1538	2.1538	2.1544	2.1544	1.0962	1.0962
C5	5.1077	1.5262	2.5563	1.5279		3.9249	2.1755	6.0324	5.2708	5.2708	2.1751	2.1751	4.2089	4.2089	1.0954	1.0954	2.7825	2.7825	2.1532	2.1532
C6	1.5262	5.1077	1.5279	2.5563	3.9249		6.0324	2.1755	2.1751	2.1751	5.2708	5.2708	1.0954	1.0954	4.2089	4.2089	2.1532	2.1532	2.7825	2.7825
H7	7.2762	1.0926	4.7263	3.5000	2.1755	6.0324		8.1757	7.4239	7.4239	1.7652	1.7652	6.1990	6.1990	2.4912	2.4912	4.8814	4.8814	3.7774	3.7774
H8	1.0926	7.2762	3.5000	4.7263	6.0324	2.1755	8.1757		1.7652	1.7652	7.4239	7.4239	2.4912	2.4912	6.1990	6.1990	3.7774	3.7774	4.8814	4.8814
H9	1.0935	6.6581	2.8207	4.2450	5.2708	2.1751	7.4239	1.7652		1.7650	7.0441	6.8194	3.0708	2.5178	5.4482	5.1568	2.5983	3.1374	4.7681	4.4320
H10	1.0935	6.6581	2.8207	4.2450	5.2708	2.1751	7.4239	1.7652	1.7650		6.8194	7.0441	2.5178	3.0708	5.1568	5.4482	3.1374	2.5983	4.4320	4.7681
H11	6.6581	1.0935	4.2450	2.8207	2.1751	5.2708	1.7652	7.4239	7.0441	6.8194		1.7650	5.1568	5.4482	2.5178	3.0708	4.7681	4.4320	2.5983	3.1374
H12	6.6581	1.0935	4.2450	2.8207	2.1751	5.2708	1.7652	7.4239	6.8194	7.0441	1.7650		5.4482	5.1568	3.0708	2.5178	4.4320	4.7681	3.1374	2.5983
H13	2.1529	5.2243	2.1538	2.7821	4.2089	1.0954	6.1990	2.4912	3.0708	2.5178	5.1568	5.4482		1.7508	4.3999	4.7354	3.0565	2.5050	2.5585	3.1005
H14	2.1529	5.2243	2.1538	2.7821	4.2089	1.0954	6.1990	2.4912	2.5178	3.0708	5.4482	5.1568	1.7508		4.7354	4.3999	2.5050	3.0565	3.1005	2.5585
H15	5.2243	2.1529	2.7821	2.1538	1.0954	4.2089	2.4912	6.1990	5.4482	5.1568	2.5178	3.0708	4.3999	4.7354		1.7508	3.1005	2.5585	2.5050	3.0565
H16	5.2243	2.1529	2.7821	2.1538	1.0954	4.2089	2.4912	6.1990	5.1568	5.4482	3.0708	2.5178	4.7354	4.3999	1.7508		2.5585	3.1005	3.0565	2.5050
H17	2.7747	4.2063	1.0962	2.1544	2.7825	2.1532	4.8814	3.7774	2.5983	3.1374	4.7681	4.4320	3.0565	2.5050	3.1005	2.5585		1.7518	3.0582	2.5067
H18	2.7747	4.2063	1.0962	2.1544	2.7825	2.1532	4.8814	3.7774	3.1374	2.5983	4.4320	4.7681	2.5050	3.0565	2.5585	3.1005	1.7518		2.5067	3.0582
H19	4.2063	2.7747	2.1544	1.0962	2.1532	2.7825	3.7774	4.8814	4.7681	4.4320	2.5983	3.1374	2.5585	3.1005	2.5050	3.0565	3.0582	2.5067		1.7518
H20	4.2063	2.7747	2.1544	1.0962	2.1532	2.7825	3.7774	4.8814	4.4320	4.7681	3.1374	2.5983	3.1005	2.5585	3.0565	2.5050	2.5067	3.0582	1.7518

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.316	C1	C6	H13	109.311
C1	C6	H14	109.311	C2	C5	C4	113.316
C2	C5	H15	109.311	C2	C5	H16	109.311
C3	C4	C5	113.570	C3	C4	H19	109.283
C3	C4	H20	109.283	C3	C6	H13	109.272
C3	C6	H14	109.272	C4	C3	C6	113.570
C4	C3	H17	109.283	C4	C3	H18	109.283
C4	C5	H15	109.272	C4	C5	H16	109.272
C5	C2	H7	111.272	C5	C2	H11	111.184
C5	C2	H12	111.184	C5	C4	H19	109.176
C5	C4	H20	109.176	C6	C1	H8	111.272
C6	C1	H9	111.184	C6	C1	H10	111.184
C6	C3	H17	109.176	C6	C3	H18	109.176
H7	C2	H11	107.702	H7	C2	H12	107.702
H8	C1	H9	107.702	H8	C1	H10	107.702
H9	C1	H10	107.620	H11	C2	H12	107.620
H13	C6	H14	106.106	H15	C5	H16	106.106
H17	C3	H18	106.081	H19	C4	H20	106.081

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.023	-0.192
2	C	-0.023	-0.192
3	C	-0.059	-0.035
4	C	-0.059	-0.035
5	C	-0.085	0.232
6	C	-0.085	0.232
7	H	0.028	0.036
8	H	0.028	0.036
9	H	0.027	0.035
10	H	0.027	0.035
11	H	0.027	0.035
12	H	0.027	0.035
13	H	0.022	-0.052
14	H	0.022	-0.052
15	H	0.022	-0.052
16	H	0.022	-0.052
17	H	0.021	-0.004
18	H	0.021	-0.004
19	H	0.021	-0.004
20	H	0.021	-0.004

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	-42.370	-0.124	0.000
y	-0.124	-43.588	0.000
z	0.000	0.000	-41.339

Traceless
	x	y	z
x	0.093	-0.124	0.000
y	-0.124	-1.733	0.000
z	0.000	0.000	1.640

Polar
3z²-r²	3.280
x²-y²	1.217
xy	-0.124
xz	0.000
yz	0.000

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

	x	y	z
x	9.721	1.047	0.000
y	1.047	11.104	0.000
z	0.000	0.000	8.824

<r²> (average value of r²) Å²

<r²>	318.829
(<r²>)^1/2	17.856

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/cc-pVDZ

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)