CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-237.010021
Energy at 298.15K	-237.025058
Nuclear repulsion energy	243.520082

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	3011	0.00
2	A_g	3035	2928	0.00
3	A_g	3024	2918	0.00
4	A_g	3009	2904	0.00
5	A_g	1479	1427	0.00
6	A_g	1463	1412	0.00
7	A_g	1459	1408	0.00
8	A_g	1403	1354	0.00
9	A_g	1394	1345	0.00
10	A_g	1321	1275	0.00
11	A_g	1160	1119	0.00
12	A_g	1094	1056	0.00
13	A_g	1039	1002	0.00
14	A_g	908	876	0.00
15	A_g	368	355	0.00
16	A_g	294	283	0.00
17	A_u	3115	3006	100.18
18	A_u	3077	2969	83.55
19	A_u	3049	2943	0.28
20	A_u	1468	1417	13.71
21	A_u	1323	1276	0.73
22	A_u	1238	1194	0.03
23	A_u	1005	969	0.63
24	A_u	803	775	1.71
25	A_u	737	711	5.57
26	A_u	259	250	0.00
27	A_u	103	99	0.00
28	A_u	73	71	0.00
29	B_g	3114	3005	0.00
30	B_g	3066	2958	0.00
31	B_g	3037	2931	0.00
32	B_g	1469	1417	0.00
33	B_g	1317	1271	0.00
34	B_g	1295	1249	0.00
35	B_g	1191	1149	0.00
36	B_g	900	869	0.00
37	B_g	746	720	0.00
38	B_g	247	239	0.00
39	B_g	151	146	0.00
40	B_u	3120	3011	68.95
41	B_u	3034	2928	71.77
42	B_u	3027	2921	113.78
43	B_u	3012	2907	15.00
44	B_u	1484	1432	8.10
45	B_u	1471	1419	1.56
46	B_u	1457	1406	0.61
47	B_u	1397	1348	4.33
48	B_u	1374	1326	1.36
49	B_u	1252	1209	5.18
50	B_u	1089	1051	2.48
51	B_u	1062	1025	1.32
52	B_u	903	871	3.71
53	B_u	462	446	0.08
54	B_u	130	125	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41310.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39865.0 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 B3PW91/cc-pVDZ

A	B	C
0.48643	0.03778	0.03649

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.385	2.905	0.000
C2	-1.385	-2.905	0.000
C3	0.000	0.763	0.000
C4	0.000	-0.763	0.000
C5	-1.397	-1.380	0.000
C6	1.397	1.380	0.000
H7	-2.406	-3.320	0.000
H8	2.406	3.320	0.000
H9	0.866	3.302	0.888
H10	0.866	3.302	-0.888
H11	-0.866	-3.302	-0.888
H12	-0.866	-3.302	0.888
H13	1.956	1.015	-0.881
H14	1.956	1.015	0.881
H15	-1.956	-1.015	-0.881
H16	-1.956	-1.015	0.881
H17	-0.559	1.129	0.882
H18	-0.559	1.129	-0.882
H19	0.559	-1.129	-0.882
H20	0.559	-1.129	0.882

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		6.4374	2.5508	3.9216	5.1097	1.5250	7.2886	1.1014	1.1028	1.1028	6.6620	6.6620	2.1619	2.1619	5.2260	5.2260	2.7774	2.7774	4.2114	4.2114
C2	6.4374		3.9216	2.5508	1.5250	5.1097	1.1014	7.2886	6.6620	6.6620	1.1028	1.1028	5.2260	5.2260	2.1619	2.1619	4.2114	4.2114	2.7774	2.7774
C3	2.5508	3.9216		1.5269	2.5589	1.5273	4.7392	3.5104	2.8250	2.8250	4.2501	4.2501	2.1598	2.1598	2.7867	2.7867	1.1064	1.1064	2.1615	2.1615
C4	3.9216	2.5508	1.5269		1.5273	2.5589	3.5104	4.7392	4.2501	4.2501	2.8250	2.8250	2.7867	2.7867	2.1598	2.1598	2.1615	2.1615	1.1064	1.1064
C5	5.1097	1.5250	2.5589	1.5273		3.9281	2.1860	6.0460	5.2754	5.2754	2.1824	2.1824	4.2140	4.2140	1.1052	1.1052	2.7887	2.7887	2.1607	2.1607
C6	1.5250	5.1097	1.5273	2.5589	3.9281		6.0460	2.1860	2.1824	2.1824	5.2754	5.2754	1.1052	1.1052	4.2140	4.2140	2.1607	2.1607	2.7887	2.7887
H7	7.2886	1.1014	4.7392	3.5104	2.1860	6.0460		8.1997	7.4387	7.4387	1.7780	1.7780	6.2123	6.2123	2.5078	2.5078	4.8968	4.8968	3.7906	3.7906
H8	1.1014	7.2886	3.5104	4.7392	6.0460	2.1860	8.1997		1.7780	1.7780	7.4387	7.4387	2.5078	2.5078	6.2123	6.2123	3.7906	3.7906	4.8968	4.8968
H9	1.1028	6.6620	2.8250	4.2501	5.2754	2.1824	7.4387	1.7780		1.7764	7.0538	6.8265	3.0897	2.5330	5.4522	5.1572	2.5982	3.1438	4.7810	4.4413
H10	1.1028	6.6620	2.8250	4.2501	5.2754	2.1824	7.4387	1.7780	1.7764		6.8265	7.0538	2.5330	3.0897	5.1572	5.4522	3.1438	2.5982	4.4413	4.7810
H11	6.6620	1.1028	4.2501	2.8250	2.1824	5.2754	1.7780	7.4387	7.0538	6.8265		1.7764	5.1572	5.4522	2.5330	3.0897	4.7810	4.4413	2.5982	3.1438
H12	6.6620	1.1028	4.2501	2.8250	2.1824	5.2754	1.7780	7.4387	6.8265	7.0538	1.7764		5.4522	5.1572	3.0897	2.5330	4.4413	4.7810	3.1438	2.5982
H13	2.1619	5.2260	2.1598	2.7867	4.2140	1.1052	6.2123	2.5078	3.0897	2.5330	5.1572	5.4522		1.7620	4.4073	4.7465	3.0735	2.5178	2.5590	3.1074
H14	2.1619	5.2260	2.1598	2.7867	4.2140	1.1052	6.2123	2.5078	2.5330	3.0897	5.4522	5.1572	1.7620		4.7465	4.4073	2.5178	3.0735	3.1074	2.5590
H15	5.2260	2.1619	2.7867	2.1598	1.1052	4.2140	2.5078	6.2123	5.4522	5.1572	2.5330	3.0897	4.4073	4.7465		1.7620	3.1074	2.5590	2.5178	3.0735
H16	5.2260	2.1619	2.7867	2.1598	1.1052	4.2140	2.5078	6.2123	5.1572	5.4522	3.0897	2.5330	4.7465	4.4073	1.7620		2.5590	3.1074	3.0735	2.5178
H17	2.7774	4.2114	1.1064	2.1615	2.7887	2.1607	4.8968	3.7906	2.5982	3.1438	4.7810	4.4413	3.0735	2.5178	3.1074	2.5590		1.7635	3.0759	2.5202
H18	2.7774	4.2114	1.1064	2.1615	2.7887	2.1607	4.8968	3.7906	3.1438	2.5982	4.4413	4.7810	2.5178	3.0735	2.5590	3.1074	1.7635		2.5202	3.0759
H19	4.2114	2.7774	2.1615	1.1064	2.1607	2.7887	3.7906	4.8968	4.7810	4.4413	2.5982	3.1438	2.5590	3.1074	2.5178	3.0735	3.0759	2.5202		1.7635
H20	4.2114	2.7774	2.1615	1.1064	2.1607	2.7887	3.7906	4.8968	4.4413	4.7810	3.1438	2.5982	3.1074	2.5590	3.0735	2.5178	2.5202	3.0759	1.7635

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.379	C1	C6	H13	109.525
C1	C6	H14	109.525	C2	C5	C4	113.379
C2	C5	H15	109.525	C2	C5	H16	109.525
C3	C4	C5	113.825	C3	C4	H19	109.300
C3	C4	H20	109.300	C3	C6	H13	109.208
C3	C6	H14	109.208	C4	C3	C6	113.825
C4	C3	H17	109.300	C4	C3	H18	109.300
C4	C5	H15	109.208	C4	C5	H16	109.208
C5	C2	H7	111.658	C5	C2	H11	111.288
C5	C2	H12	111.288	C5	C4	H19	109.209
C5	C4	H20	109.209	C6	C1	H8	111.658
C6	C1	H9	111.288	C6	C1	H10	111.288
C6	C3	H17	109.209	C6	C3	H18	109.209
H7	C2	H11	107.542	H7	C2	H12	107.542
H8	C1	H9	107.542	H8	C1	H10	107.542
H9	C1	H10	107.305	H11	C2	H12	107.305
H13	C6	H14	105.710	H15	C5	H16	105.710
H17	C3	H18	105.679	H19	C4	H20	105.679

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.071
2	C	-0.071
3	C	-0.067
4	C	-0.067
5	C	-0.098
6	C	-0.098
7	H	0.037
8	H	0.037
9	H	0.040
10	H	0.040
11	H	0.040
12	H	0.040
13	H	0.032
14	H	0.032
15	H	0.032
16	H	0.032
17	H	0.028
18	H	0.028
19	H	0.028
20	H	0.028

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	-41.555	-0.037	0.000
y	-0.037	-42.511	0.000
z	0.000	0.000	-40.785

Traceless
	x	y	z
x	0.093	-0.037	0.000
y	-0.037	-1.341	0.000
z	0.000	0.000	1.248

Polar
3z²-r²	2.496
x²-y²	0.956
xy	-0.037
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	318.959
(<r²>)^1/2	17.859

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)