CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-234.624204
Energy at 298.15K	-234.639425
HF Energy	-234.069116
Nuclear repulsion energy	241.993615

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3009	0.00
2	A_g	3079	2939	0.00
3	A_g	3079	2938	0.00
4	A_g	3060	2921	0.00
5	A_g	1606	1533	0.00
6	A_g	1591	1518	0.00
7	A_g	1582	1510	0.00
8	A_g	1492	1424	0.00
9	A_g	1430	1365	0.00
10	A_g	1402	1338	0.00
11	A_g	1191	1137	0.00
12	A_g	1062	1014	0.00
13	A_g	993	947	0.00
14	A_g	928	886	0.00
15	A_g	372	355	0.00
16	A_g	304	290	0.00
17	A_u	3157	3013	111.68
18	A_u	3132	2989	34.28
19	A_u	3105	2964	0.47
20	A_u	1603	1530	13.17
21	A_u	1402	1338	0.79
22	A_u	1323	1263	0.01
23	A_u	1080	1031	0.73
24	A_u	852	813	1.67
25	A_u	751	717	6.25
26	A_u	263	251	0.00
27	A_u	107	102	0.00
28	A_u	77	73	0.00
29	B_g	3155	3012	0.00
30	B_g	3120	2978	0.00
31	B_g	3093	2952	0.00
32	B_g	1603	1530	0.00
33	B_g	1394	1331	0.00
34	B_g	1377	1315	0.00
35	B_g	1273	1215	0.00
36	B_g	965	921	0.00
37	B_g	777	741	0.00
38	B_g	251	240	0.00
39	B_g	158	150	0.00
40	B_u	3152	3009	63.34
41	B_u	3081	2941	86.91
42	B_u	3079	2939	28.83
43	B_u	3065	2926	9.55
44	B_u	1608	1535	9.07
45	B_u	1598	1525	1.56
46	B_u	1583	1511	0.17
47	B_u	1491	1423	6.43
48	B_u	1433	1368	2.37
49	B_u	1338	1277	0.14
50	B_u	1113	1063	13.08
51	B_u	1042	995	0.18
52	B_u	886	846	2.44
53	B_u	480	458	0.12
54	B_u	135	128	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42711.1 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 40767.8 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 MP2/3-21G

A	B	C
0.47639	0.03724	0.03594

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

Geometric Data calculated at MP2/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.414	2.923	0.000
C2	-1.414	-2.923	0.000
C3	0.000	0.775	0.000
C4	0.000	-0.775	0.000
C5	-1.430	-1.372	0.000
C6	1.430	1.372	0.000
H7	-2.433	-3.327	0.000
H8	2.433	3.327	0.000
H9	0.893	3.296	0.888
H10	0.893	3.296	-0.888
H11	-0.893	-3.296	-0.888
H12	-0.893	-3.296	0.888
H13	1.969	1.009	-0.885
H14	1.969	1.009	0.885
H15	-1.969	-1.009	-0.885
H16	-1.969	-1.009	0.885
H17	-0.541	1.136	0.886
H18	-0.541	1.136	-0.886
H19	0.541	-1.136	-0.886
H20	0.541	-1.136	0.886

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		6.4936	2.5718	3.9585	5.1511	1.5506	7.3387	1.0956	1.0958	1.0958	6.6917	6.6917	2.1801	2.1801	5.2613	5.2613	2.7927	2.7927	4.2450	4.2450
C2	6.4936		3.9585	2.5718	1.5506	5.1511	1.0956	7.3387	6.6917	6.6917	1.0958	1.0958	5.2613	5.2613	2.1801	2.1801	4.2450	4.2450	2.7927	2.7927
C3	2.5718	3.9585		1.5493	2.5794	1.5499	4.7688	3.5259	2.8182	2.8182	4.2608	4.2608	2.1709	2.1709	2.7997	2.7997	1.0990	1.0990	2.1744	2.1744
C4	3.9585	2.5718	1.5493		1.5499	2.5794	3.5259	4.7688	4.2608	4.2608	2.8182	2.8182	2.7997	2.7997	2.1709	2.1709	2.1744	2.1744	1.0990	1.0990
C5	5.1511	1.5506	2.5794	1.5499		3.9637	2.1971	6.0829	5.2889	5.2889	2.1861	2.1861	4.2428	4.2428	1.0976	1.0976	2.8046	2.8046	2.1738	2.1738
C6	1.5506	5.1511	1.5499	2.5794	3.9637		6.0829	2.1971	2.1861	2.1861	5.2889	5.2889	1.0976	1.0976	4.2428	4.2428	2.1738	2.1738	2.8046	2.8046
H7	7.3387	1.0956	4.7688	3.5259	2.1971	6.0829		8.2430	7.4637	7.4637	1.7782	1.7782	6.2411	6.2411	2.5245	2.5245	4.9278	4.9278	3.7982	3.7982
H8	1.0956	7.3387	3.5259	4.7688	6.0829	2.1971	8.2430		1.7782	1.7782	7.4637	7.4637	2.5245	2.5245	6.2411	6.2411	3.7982	3.7982	4.9278	4.9278
H9	1.0958	6.6917	2.8182	4.2608	5.2889	2.1861	7.4637	1.7782		1.7767	7.0564	6.8290	3.0875	2.5276	5.4643	5.1686	2.5921	3.1411	4.7868	4.4459
H10	1.0958	6.6917	2.8182	4.2608	5.2889	2.1861	7.4637	1.7782	1.7767		6.8290	7.0564	2.5276	3.0875	5.1686	5.4643	3.1411	2.5921	4.4459	4.7868
H11	6.6917	1.0958	4.2608	2.8182	2.1861	5.2889	1.7782	7.4637	7.0564	6.8290		1.7767	5.1686	5.4643	2.5276	3.0875	4.7868	4.4459	2.5921	3.1411
H12	6.6917	1.0958	4.2608	2.8182	2.1861	5.2889	1.7782	7.4637	6.8290	7.0564	1.7767		5.4643	5.1686	3.0875	2.5276	4.4459	4.7868	3.1411	2.5921
H13	2.1801	5.2613	2.1709	2.7997	4.2428	1.0976	6.2411	2.5245	3.0875	2.5276	5.1686	5.4643		1.7696	4.4238	4.7646	3.0738	2.5127	2.5765	3.1262
H14	2.1801	5.2613	2.1709	2.7997	4.2428	1.0976	6.2411	2.5245	2.5276	3.0875	5.4643	5.1686	1.7696		4.7646	4.4238	2.5127	3.0738	3.1262	2.5765
H15	5.2613	2.1801	2.7997	2.1709	1.0976	4.2428	2.5245	6.2411	5.4643	5.1686	2.5276	3.0875	4.4238	4.7646		1.7696	3.1262	2.5765	2.5127	3.0738
H16	5.2613	2.1801	2.7997	2.1709	1.0976	4.2428	2.5245	6.2411	5.1686	5.4643	3.0875	2.5276	4.7646	4.4238	1.7696		2.5765	3.1262	3.0738	2.5127
H17	2.7927	4.2450	1.0990	2.1744	2.8046	2.1738	4.9278	3.7982	2.5921	3.1411	4.7868	4.4459	3.0738	2.5127	3.1262	2.5765		1.7714	3.0776	2.5167
H18	2.7927	4.2450	1.0990	2.1744	2.8046	2.1738	4.9278	3.7982	3.1411	2.5921	4.4459	4.7868	2.5127	3.0738	2.5765	3.1262	1.7714		2.5167	3.0776
H19	4.2450	2.7927	2.1744	1.0990	2.1738	2.8046	3.7982	4.9278	4.7868	4.4459	2.5921	3.1411	2.5765	3.1262	2.5127	3.0738	3.0776	2.5167		1.7714
H20	4.2450	2.7927	2.1744	1.0990	2.1738	2.8046	3.7982	4.9278	4.4459	4.7868	3.1411	2.5921	3.1262	2.5765	3.0738	2.5127	2.5167	3.0776	1.7714

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.089	C1	C6	H13	109.632
C1	C6	H14	109.632	C2	C5	C4	112.089
C2	C5	H15	109.632	C2	C5	H16	109.632
C3	C4	C5	112.671	C3	C4	H19	109.205
C3	C4	H20	109.205	C3	C6	H13	108.968
C3	C6	H14	108.968	C4	C3	C6	112.671
C4	C3	H17	109.205	C4	C3	H18	109.205
C4	C5	H15	108.968	C4	C5	H16	108.968
C5	C2	H7	111.084	C5	C2	H11	110.209
C5	C2	H12	110.209	C5	C4	H19	109.111
C5	C4	H20	109.111	C6	C1	H8	111.084
C6	C1	H9	110.209	C6	C1	H10	110.209
C6	C3	H17	109.111	C6	C3	H18	109.111
H7	C2	H11	108.469	H7	C2	H12	108.469
H8	C1	H9	108.469	H8	C1	H10	108.469
H9	C1	H10	108.327	H11	C2	H12	108.327
H13	C6	H14	107.436	H15	C5	H16	107.436
H17	C3	H18	107.400	H19	C4	H20	107.400

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.528	-0.317
2	C	-0.528	-0.335
3	C	-0.351	-0.091
4	C	-0.351	-0.130
5	C	-0.371	0.171
6	C	-0.371	0.127
7	H	0.179	0.081
8	H	0.179	0.079
9	H	0.178	0.079
10	H	0.178	0.079
11	H	0.178	0.082
12	H	0.178	0.082
13	H	0.180	-0.007
14	H	0.180	-0.007
15	H	0.180	-0.018
16	H	0.180	-0.018
17	H	0.177	0.033
18	H	0.177	0.033
19	H	0.177	0.038
20	H	0.177	0.038

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	-0.004	0.002	0.000	0.005

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.923	-0.060	0.000
y	-0.060	-43.597	0.000
z	0.000	0.000	-42.114

Traceless
	x	y	z
x	-0.067	-0.060	0.000
y	-0.060	-1.078	0.000
z	0.000	0.000	1.146

Polar
3z²-r²	2.291
x²-y²	0.674
xy	-0.060
xz	0.000
yz	0.000

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

	x	y	z
x	8.858	1.046	0.000
y	1.046	10.013	0.000
z	0.000	0.000	8.177

<r²> (average value of r²) Å²

<r²>	323.410
(<r²>)^1/2	17.984

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2/3-21G

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)