CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-237.175804
Energy at 298.15K	-237.190832
Nuclear repulsion energy	243.970981

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3084	2981	0.00
2	A_g	3021	2920	0.00
3	A_g	3008	2908	0.00
4	A_g	2992	2892	0.00
5	A_g	1511	1460	0.00
6	A_g	1494	1444	0.00
7	A_g	1487	1438	0.00
8	A_g	1417	1369	0.00
9	A_g	1400	1353	0.00
10	A_g	1345	1300	0.00
11	A_g	1160	1121	0.00
12	A_g	1070	1034	0.00
13	A_g	1009	975	0.00
14	A_g	907	877	0.00
15	A_g	365	353	0.00
16	A_g	295	285	0.00
17	A_u	3080	2977	137.06
18	A_u	3049	2947	68.31
19	A_u	3019	2918	0.18
20	A_u	1502	1451	13.29
21	A_u	1337	1292	0.81
22	A_u	1257	1215	0.01
23	A_u	1019	985	0.33
24	A_u	810	782	1.08
25	A_u	733	709	4.57
26	A_u	251	243	0.00
27	A_u	101	97	0.00
28	A_u	71	68	0.01
29	B_g	3079	2976	0.00
30	B_g	3036	2934	0.00
31	B_g	3008	2907	0.00
32	B_g	1502	1452	0.00
33	B_g	1336	1291	0.00
34	B_g	1310	1267	0.00
35	B_g	1210	1170	0.00
36	B_g	910	880	0.00
37	B_g	748	723	0.00
38	B_g	240	232	0.00
39	B_g	146	141	0.00
40	B_u	3084	2981	87.24
41	B_u	3021	2920	97.45
42	B_u	3013	2912	93.48
43	B_u	2996	2896	7.64
44	B_u	1518	1467	9.45
45	B_u	1502	1452	2.07
46	B_u	1488	1438	0.47
47	B_u	1414	1367	4.34
48	B_u	1390	1343	2.24
49	B_u	1281	1238	2.26
50	B_u	1078	1042	4.30
51	B_u	1051	1016	0.09
52	B_u	888	858	2.69
53	B_u	464	449	0.07
54	B_u	132	127	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41315.9 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 39936.0 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 B3LYP/cc-pVTZ

A	B	C
0.49028	0.03775	0.03646

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.388	2.907	0.000
C2	-1.388	-2.907	0.000
C3	0.000	0.764	0.000
C4	0.000	-0.764	0.000
C5	-1.400	-1.379	0.000
C6	1.400	1.379	0.000
H7	-2.399	-3.316	0.000
H8	2.399	3.316	0.000
H9	0.873	3.297	0.881
H10	0.873	3.297	-0.881
H11	-0.873	-3.297	-0.881
H12	-0.873	-3.297	0.881
H13	1.951	1.020	-0.874
H14	1.951	1.020	0.874
H15	-1.951	-1.020	-0.874
H16	-1.951	-1.020	0.874
H17	-0.551	1.126	0.875
H18	-0.551	1.126	-0.875
H19	0.551	-1.126	-0.875
H20	0.551	-1.126	0.875

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		6.4433	2.5531	3.9254	5.1137	1.5280	7.2852	1.0910	1.0920	1.0920	6.6617	6.6617	2.1553	2.1553	5.2283	5.2283	2.7746	2.7746	4.2111	4.2111
C2	6.4433		3.9254	2.5531	1.5280	5.1137	1.0910	7.2852	6.6617	6.6617	1.0920	1.0920	5.2283	5.2283	2.1553	2.1553	4.2111	4.2111	2.7746	2.7746
C3	2.5531	3.9254		1.5289	2.5606	1.5293	4.7336	3.5025	2.8196	2.8196	4.2464	4.2464	2.1533	2.1533	2.7847	2.7847	1.0953	1.0953	2.1548	2.1548
C4	3.9254	2.5531	1.5289		1.5293	2.5606	3.5025	4.7336	4.2464	4.2464	2.8196	2.8196	2.7847	2.7847	2.1533	2.1533	2.1548	2.1548	1.0953	1.0953
C5	5.1137	1.5280	2.5606	1.5293		3.9311	2.1792	6.0402	5.2735	5.2735	2.1749	2.1749	4.2133	4.2133	1.0941	1.0941	2.7862	2.7862	2.1535	2.1535
C6	1.5280	5.1137	1.5293	2.5606	3.9311		6.0402	2.1792	2.1749	2.1749	5.2735	5.2735	1.0941	1.0941	4.2133	4.2133	2.1535	2.1535	2.7862	2.7862
H7	7.2852	1.0910	4.7336	3.5025	2.1792	6.0402		8.1861	7.4305	7.4305	1.7625	1.7625	6.2040	6.2040	2.4976	2.4976	4.8900	4.8900	3.7772	3.7772
H8	1.0910	7.2852	3.5025	4.7336	6.0402	2.1792	8.1861		1.7625	1.7625	7.4305	7.4305	2.4976	2.4976	6.2040	6.2040	3.7772	3.7772	4.8900	4.8900
H9	1.0920	6.6617	2.8196	4.2464	5.2735	2.1749	7.4305	1.7625		1.7614	7.0446	6.8208	3.0705	2.5197	5.4485	5.1582	2.5962	3.1340	4.7693	4.4345
H10	1.0920	6.6617	2.8196	4.2464	5.2735	2.1749	7.4305	1.7625	1.7614		6.8208	7.0446	2.5197	3.0705	5.1582	5.4485	3.1340	2.5962	4.4345	4.7693
H11	6.6617	1.0920	4.2464	2.8196	2.1749	5.2735	1.7625	7.4305	7.0446	6.8208		1.7614	5.1582	5.4485	2.5197	3.0705	4.7693	4.4345	2.5962	3.1340
H12	6.6617	1.0920	4.2464	2.8196	2.1749	5.2735	1.7625	7.4305	6.8208	7.0446	1.7614		5.4485	5.1582	3.0705	2.5197	4.4345	4.7693	3.1340	2.5962
H13	2.1553	5.2283	2.1533	2.7847	4.2133	1.0941	6.2040	2.4976	3.0705	2.5197	5.1582	5.4485		1.7480	4.4033	4.7375	3.0549	2.5048	2.5620	3.1019
H14	2.1553	5.2283	2.1533	2.7847	4.2133	1.0941	6.2040	2.4976	2.5197	3.0705	5.4485	5.1582	1.7480		4.7375	4.4033	2.5048	3.0549	3.1019	2.5620
H15	5.2283	2.1553	2.7847	2.1533	1.0941	4.2133	2.4976	6.2040	5.4485	5.1582	2.5197	3.0705	4.4033	4.7375		1.7480	3.1019	2.5620	2.5048	3.0549
H16	5.2283	2.1553	2.7847	2.1533	1.0941	4.2133	2.4976	6.2040	5.1582	5.4485	3.0705	2.5197	4.7375	4.4033	1.7480		2.5620	3.1019	3.0549	2.5048
H17	2.7746	4.2111	1.0953	2.1548	2.7862	2.1535	4.8900	3.7772	2.5962	3.1340	4.7693	4.4345	3.0549	2.5048	3.1019	2.5620		1.7494	3.0575	2.5075
H18	2.7746	4.2111	1.0953	2.1548	2.7862	2.1535	4.8900	3.7772	3.1340	2.5962	4.4345	4.7693	2.5048	3.0549	2.5620	3.1019	1.7494		2.5075	3.0575
H19	4.2111	2.7746	2.1548	1.0953	2.1535	2.7862	3.7772	4.8900	4.7693	4.4345	2.5962	3.1340	2.5620	3.1019	2.5048	3.0549	3.0575	2.5075		1.7494
H20	4.2111	2.7746	2.1548	1.0953	2.1535	2.7862	3.7772	4.8900	4.4345	4.7693	3.1340	2.5962	3.1019	2.5620	3.0549	2.5048	2.5075	3.0575	1.7494

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.244	C1	C6	H13	109.449
C1	C6	H14	109.449	C2	C5	C4	113.244
C2	C5	H15	109.449	C2	C5	H16	109.449
C3	C4	C5	113.710	C3	C4	H19	109.275
C3	C4	H20	109.275	C3	C6	H13	109.205
C3	C6	H14	109.205	C4	C3	C6	113.710
C4	C3	H17	109.275	C4	C3	H18	109.275
C4	C5	H15	109.205	C4	C5	H16	109.205
C5	C2	H7	111.530	C5	C2	H11	111.128
C5	C2	H12	111.128	C5	C4	H19	109.151
C5	C4	H20	109.151	C6	C1	H8	111.530
C6	C1	H9	111.128	C6	C1	H10	111.128
C6	C3	H17	109.151	C6	C3	H18	109.151
H7	C2	H11	107.679	H7	C2	H12	107.679
H8	C1	H9	107.679	H8	C1	H10	107.679
H9	C1	H10	107.509	H11	C2	H12	107.509
H13	C6	H14	106.035	H15	C5	H16	106.035
H17	C3	H18	105.991	H19	C4	H20	105.991

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.305	-0.265
2	C	-0.305	-0.283
3	C	-0.141	-0.027
4	C	-0.141	-0.070
5	C	-0.151	0.278
6	C	-0.151	0.234
7	H	0.097	0.058
8	H	0.097	0.057
9	H	0.089	0.054
10	H	0.089	0.054
11	H	0.089	0.058
12	H	0.089	0.058
13	H	0.083	-0.047
14	H	0.083	-0.047
15	H	0.083	-0.057
16	H	0.083	-0.057
17	H	0.078	-0.003
18	H	0.078	-0.003
19	H	0.078	0.003
20	H	0.078	0.003

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	0.002	0.000	0.006

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.454	-0.069	0.000
y	-0.069	-43.724	0.000
z	0.000	0.000	-41.401

Traceless
	x	y	z
x	0.108	-0.069	0.000
y	-0.069	-1.796	0.000
z	0.000	0.000	1.688

Polar
3z²-r²	3.376
x²-y²	1.270
xy	-0.069
xz	0.000
yz	0.000

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

	x	y	z
x	11.020	1.363	0.000
y	1.363	12.914	0.000
z	0.000	0.000	9.736

<r²> (average value of r²) Å²

<r²>	319.406
(<r²>)^1/2	17.872

All results from a given calculation for (Hexane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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