CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-237.050493
Energy at 298.15K	-237.065492
Nuclear repulsion energy	244.146338

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3133	3003	0.00
2	A_g	3048	2921	0.00
3	A_g	3043	2916	0.00
4	A_g	3026	2900	0.00
5	A_g	1487	1425	0.00
6	A_g	1472	1410	0.00
7	A_g	1467	1406	0.00
8	A_g	1405	1347	0.00
9	A_g	1395	1337	0.00
10	A_g	1323	1268	0.00
11	A_g	1166	1117	0.00
12	A_g	1098	1053	0.00
13	A_g	1045	1001	0.00
14	A_g	909	871	0.00
15	A_g	369	354	0.00
16	A_g	295	283	0.00
17	A_u	3127	2997	121.72
18	A_u	3095	2966	71.70
19	A_u	3068	2940	0.58
20	A_u	1477	1416	14.85
21	A_u	1325	1270	0.89
22	A_u	1242	1190	0.00
23	A_u	1005	963	0.33
24	A_u	799	766	1.21
25	A_u	724	694	4.73
26	A_u	248	238	0.00
27	A_u	96	92	0.00
28	A_u	70	67	0.02
29	B_g	3126	2996	0.00
30	B_g	3084	2956	0.00
31	B_g	3054	2927	0.00
32	B_g	1477	1416	0.00
33	B_g	1319	1264	0.00
34	B_g	1298	1244	0.00
35	B_g	1196	1146	0.00
36	B_g	899	862	0.00
37	B_g	738	707	0.00
38	B_g	238	228	0.00
39	B_g	143	137	0.00
40	B_u	3133	3003	78.69
41	B_u	3048	2921	128.53
42	B_u	3046	2919	65.75
43	B_u	3030	2904	11.47
44	B_u	1492	1430	11.72
45	B_u	1478	1416	1.92
46	B_u	1467	1406	0.76
47	B_u	1398	1339	7.35
48	B_u	1377	1319	0.44
49	B_u	1252	1200	1.65
50	B_u	1094	1048	2.44
51	B_u	1066	1021	1.49
52	B_u	905	867	3.67
53	B_u	464	444	0.06
54	B_u	131	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41453.3 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 39724.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.48849	0.03797	0.03667

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.406	2.888	0.000
C2	-1.406	-2.888	0.000
C3	0.005	0.762	0.000
C4	-0.005	-0.762	0.000
C5	-1.406	-1.364	0.000
C6	1.406	1.364	0.000
H7	-2.427	-3.290	0.000
H8	2.427	3.290	0.000
H9	0.891	3.283	0.886
H10	0.891	3.283	-0.886
H11	-0.891	-3.283	-0.886
H12	-0.891	-3.283	0.886
H13	1.957	0.997	-0.879
H14	1.957	0.997	0.879
H15	-1.957	-0.997	-0.879
H16	-1.957	-0.997	0.879
H17	-0.548	1.130	0.880
H18	-0.548	1.130	-0.880
H19	0.548	-1.130	-0.880
H20	0.548	-1.130	0.880

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		6.4232	2.5456	3.9128	5.0973	1.5234	7.2699	1.0974	1.0986	1.0986	6.6439	6.6439	2.1567	2.1567	5.2124	5.2124	2.7714	2.7714	4.2008	4.2008
C2	6.4232		3.9128	2.5456	1.5234	5.0973	1.0974	7.2699	6.6439	6.6439	1.0986	1.0986	5.2124	5.2124	2.1567	2.1567	4.2008	4.2008	2.7714	2.7714
C3	2.5456	3.9128		1.5243	2.5517	1.5249	4.7257	3.5009	2.8156	2.8156	4.2373	4.2373	2.1537	2.1537	2.7775	2.7775	1.1017	1.1017	2.1556	2.1556
C4	3.9128	2.5456	1.5243		1.5249	2.5517	3.5009	4.7257	4.2373	4.2373	2.8156	2.8156	2.7775	2.7775	2.1537	2.1537	2.1556	2.1556	1.1017	1.1017
C5	5.0973	1.5234	2.5517	1.5249		3.9178	2.1797	6.0291	5.2594	5.2594	2.1757	2.1757	4.2018	4.2018	1.1005	1.1005	2.7799	2.7799	2.1553	2.1553
C6	1.5234	5.0973	1.5249	2.5517	3.9178		6.0291	2.1797	2.1757	2.1757	5.2594	5.2594	1.1005	1.1005	4.2018	4.2018	2.1553	2.1553	2.7799	2.7799
H7	7.2699	1.0974	4.7257	3.5009	2.1797	6.0291		8.1764	7.4164	7.4164	1.7730	1.7730	6.1940	6.1940	2.5004	2.5004	4.8822	4.8822	3.7801	3.7801
H8	1.0974	7.2699	3.5009	4.7257	6.0291	2.1797	8.1764		1.7730	1.7730	7.4164	7.4164	2.5004	2.5004	6.1940	6.1940	3.7801	3.7801	4.8822	4.8822
H9	1.0986	6.6439	2.8156	4.2373	5.2594	2.1757	7.4164	1.7730		1.7723	7.0314	6.8043	3.0790	2.5228	5.4357	5.1411	2.5903	3.1348	4.7654	4.4262
H10	1.0986	6.6439	2.8156	4.2373	5.2594	2.1757	7.4164	1.7730	1.7723		6.8043	7.0314	2.5228	3.0790	5.1411	5.4357	3.1348	2.5903	4.4262	4.7654
H11	6.6439	1.0986	4.2373	2.8156	2.1757	5.2594	1.7730	7.4164	7.0314	6.8043		1.7723	5.1411	5.4357	2.5228	3.0790	4.7654	4.4262	2.5903	3.1348
H12	6.6439	1.0986	4.2373	2.8156	2.1757	5.2594	1.7730	7.4164	6.8043	7.0314	1.7723		5.4357	5.1411	3.0790	2.5228	4.4262	4.7654	3.1348	2.5903
H13	2.1567	5.2124	2.1537	2.7775	4.2018	1.1005	6.1940	2.5004	3.0790	2.5228	5.1411	5.4357		1.7579	4.3923	4.7310	3.0632	2.5082	2.5508	3.0982
H14	2.1567	5.2124	2.1537	2.7775	4.2018	1.1005	6.1940	2.5004	2.5228	3.0790	5.4357	5.1411	1.7579		4.7310	4.3923	2.5082	3.0632	3.0982	2.5508
H15	5.2124	2.1567	2.7775	2.1537	1.1005	4.2018	2.5004	6.1940	5.4357	5.1411	2.5228	3.0790	4.3923	4.7310		1.7579	3.0982	2.5508	2.5082	3.0632
H16	5.2124	2.1567	2.7775	2.1537	1.1005	4.2018	2.5004	6.1940	5.1411	5.4357	3.0790	2.5228	4.7310	4.3923	1.7579		2.5508	3.0982	3.0632	2.5082
H17	2.7714	4.2008	1.1017	2.1556	2.7799	2.1553	4.8822	3.7801	2.5903	3.1348	4.7654	4.4262	3.0632	2.5082	3.0982	2.5508		1.7590	3.0655	2.5106
H18	2.7714	4.2008	1.1017	2.1556	2.7799	2.1553	4.8822	3.7801	3.1348	2.5903	4.4262	4.7654	2.5082	3.0632	2.5508	3.0982	1.7590		2.5106	3.0655
H19	4.2008	2.7714	2.1556	1.1017	2.1553	2.7799	3.7801	4.8822	4.7654	4.4262	2.5903	3.1348	2.5508	3.0982	2.5082	3.0632	3.0655	2.5106		1.7590
H20	4.2008	2.7714	2.1556	1.1017	2.1553	2.7799	3.7801	4.8822	4.4262	4.7654	3.1348	2.5903	3.0982	2.5508	3.0632	2.5082	2.5106	3.0655	1.7590

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.250	C1	C6	H13	109.501
C1	C6	H14	109.501	C2	C5	C4	113.250
C2	C5	H15	109.501	C2	C5	H16	109.501
C3	C4	C5	113.611	C3	C4	H19	109.285
C3	C4	H20	109.285	C3	C6	H13	109.165
C3	C6	H14	109.165	C4	C3	C6	113.611
C4	C3	H17	109.285	C4	C3	H18	109.285
C4	C5	H15	109.165	C4	C5	H16	109.165
C5	C2	H7	111.508	C5	C2	H11	111.120
C5	C2	H12	111.120	C5	C4	H19	109.218
C5	C4	H20	109.218	C6	C1	H8	111.508
C6	C1	H9	111.120	C6	C1	H10	111.120
C6	C3	H17	109.218	C6	C3	H18	109.218
H7	C2	H11	107.686	H7	C2	H12	107.686
H8	C1	H9	107.686	H8	C1	H10	107.686
H9	C1	H10	107.535	H11	C2	H12	107.535
H13	C6	H14	106.001	H15	C5	H16	106.001
H17	C3	H18	105.939	H19	C4	H20	105.939

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.449
2	C	0.449
3	C	0.499
4	C	0.499
5	C	0.702
6	C	0.702
7	H	-0.130
8	H	-0.130
9	H	-0.129
10	H	-0.129
11	H	-0.129
12	H	-0.129
13	H	-0.287
14	H	-0.287
15	H	-0.287
16	H	-0.287
17	H	-0.344
18	H	-0.344
19	H	-0.344
20	H	-0.344

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	-42.080	-0.028	0.000
y	-0.028	-43.375	0.000
z	0.000	0.000	-40.970

Traceless
	x	y	z
x	0.092	-0.028	0.000
y	-0.028	-1.850	0.000
z	0.000	0.000	1.758

Polar
3z²-r²	3.516
x²-y²	1.295
xy	-0.028
xz	0.000
yz	0.000

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

	x	y	z
x	11.463	1.325	0.000
y	1.325	13.361	0.000
z	0.000	0.000	10.030

<r²> (average value of r²) Å²

<r²>	317.759
(<r²>)^1/2	17.826

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)