CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-237.177171
Energy at 298.15K	-237.192181
HF Energy	-237.177171
Nuclear repulsion energy	243.965070

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3082	2982	0.00
2	A_g	3020	2921	0.00
3	A_g	3005	2908	0.00
4	A_g	2991	2893	0.00
5	A_g	1509	1460	0.00
6	A_g	1492	1444	0.00
7	A_g	1485	1437	0.00
8	A_g	1415	1369	0.00
9	A_g	1399	1353	0.00
10	A_g	1345	1301	0.00
11	A_g	1159	1122	0.00
12	A_g	1070	1035	0.00
13	A_g	1008	976	0.00
14	A_g	906	877	0.00
15	A_g	365	353	0.00
16	A_g	295	285	0.00
17	A_u	3077	2977	131.26
18	A_u	3046	2947	68.01
19	A_u	3017	2919	0.07
20	A_u	1500	1451	13.70
21	A_u	1337	1293	0.83
22	A_u	1256	1216	0.02
23	A_u	1018	985	0.29
24	A_u	808	782	1.03
25	A_u	729	705	4.33
26	A_u	248	240	0.00
27	A_u	99	95	0.00
28	A_u	71	68	0.02
29	B_g	3076	2976	0.00
30	B_g	3033	2934	0.00
31	B_g	3006	2908	0.00
32	B_g	1500	1451	0.00
33	B_g	1335	1292	0.00
34	B_g	1310	1267	0.00
35	B_g	1209	1170	0.00
36	B_g	909	880	0.00
37	B_g	746	721	0.00
38	B_g	237	229	0.00
39	B_g	144	139	0.00
40	B_u	3082	2982	84.42
41	B_u	3019	2921	93.18
42	B_u	3010	2912	100.11
43	B_u	2994	2897	6.77
44	B_u	1516	1466	10.19
45	B_u	1500	1451	2.16
46	B_u	1486	1438	0.47
47	B_u	1412	1366	4.10
48	B_u	1390	1344	2.29
49	B_u	1280	1238	2.36
50	B_u	1077	1042	3.94
51	B_u	1050	1016	0.07
52	B_u	887	858	2.57
53	B_u	464	449	0.07
54	B_u	132	128	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41275.5 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 39934.1 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/aug-cc-pVTZ

A	B	C
0.49064	0.03774	0.03645

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.410	2.896	0.000
C2	-1.410	-2.896	0.000
C3	0.006	0.764	0.000
C4	-0.006	-0.764	0.000
C5	-1.410	-1.368	0.000
C6	1.410	1.368	0.000
H7	-2.425	-3.296	0.000
H8	2.425	3.296	0.000
H9	0.898	3.289	0.881
H10	0.898	3.289	-0.881
H11	-0.898	-3.289	-0.881
H12	-0.898	-3.289	0.881
H13	1.958	1.004	-0.874
H14	1.958	1.004	0.874
H15	-1.958	-1.004	-0.874
H16	-1.958	-1.004	0.874
H17	-0.543	1.130	0.875
H18	-0.543	1.130	-0.875
H19	0.543	-1.130	-0.875
H20	0.543	-1.130	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		6.4415	2.5525	3.9242	5.1122	1.5275	7.2831	1.0910	1.0920	1.0920	6.6600	6.6600	2.1550	2.1550	5.2263	5.2263	2.7745	2.7745	4.2096	4.2096
C2	6.4415		3.9242	2.5525	1.5275	5.1122	1.0910	7.2831	6.6600	6.6600	1.0920	1.0920	5.2263	5.2263	2.1550	2.1550	4.2096	4.2096	2.7745	2.7745
C3	2.5525	3.9242		1.5284	2.5597	1.5288	4.7321	3.5017	2.8192	2.8192	4.2453	4.2453	2.1526	2.1526	2.7833	2.7833	1.0953	1.0953	2.1541	2.1541
C4	3.9242	2.5525	1.5284		1.5288	2.5597	3.5017	4.7321	4.2453	4.2453	2.8192	2.8192	2.7833	2.7833	2.1526	2.1526	2.1541	2.1541	1.0953	1.0953
C5	5.1122	1.5275	2.5597	1.5288		3.9297	2.1785	6.0384	5.2721	5.2721	2.1744	2.1744	4.2114	4.2114	1.0942	1.0942	2.7851	2.7851	2.1532	2.1532
C6	1.5275	5.1122	1.5288	2.5597	3.9297		6.0384	2.1785	2.1744	2.1744	5.2721	5.2721	1.0942	1.0942	4.2114	4.2114	2.1532	2.1532	2.7851	2.7851
H7	7.2831	1.0910	4.7321	3.5017	2.1785	6.0384		8.1838	7.4285	7.4285	1.7626	1.7626	6.2019	6.2019	2.4972	2.4972	4.8881	4.8881	3.7769	3.7769
H8	1.0910	7.2831	3.5017	4.7321	6.0384	2.1785	8.1838		1.7626	1.7626	7.4285	7.4285	2.4972	2.4972	6.2019	6.2019	3.7769	3.7769	4.8881	4.8881
H9	1.0920	6.6600	2.8192	4.2453	5.2721	2.1744	7.4285	1.7626		1.7614	7.0430	6.8192	3.0703	2.5194	5.4468	5.1563	2.5961	3.1340	4.7680	4.4331
H10	1.0920	6.6600	2.8192	4.2453	5.2721	2.1744	7.4285	1.7626	1.7614		6.8192	7.0430	2.5194	3.0703	5.1563	5.4468	3.1340	2.5961	4.4331	4.7680
H11	6.6600	1.0920	4.2453	2.8192	2.1744	5.2721	1.7626	7.4285	7.0430	6.8192		1.7614	5.1563	5.4468	2.5194	3.0703	4.7680	4.4331	2.5961	3.1340
H12	6.6600	1.0920	4.2453	2.8192	2.1744	5.2721	1.7626	7.4285	6.8192	7.0430	1.7614		5.4468	5.1563	3.0703	2.5194	4.4331	4.7680	3.1340	2.5961
H13	2.1550	5.2263	2.1526	2.7833	4.2114	1.0942	6.2019	2.4972	3.0703	2.5194	5.1563	5.4468		1.7483	4.4009	4.7355	3.0544	2.5041	2.5602	3.1006
H14	2.1550	5.2263	2.1526	2.7833	4.2114	1.0942	6.2019	2.4972	2.5194	3.0703	5.4468	5.1563	1.7483		4.7355	4.4009	2.5041	3.0544	3.1006	2.5602
H15	5.2263	2.1550	2.7833	2.1526	1.0942	4.2114	2.4972	6.2019	5.4468	5.1563	2.5194	3.0703	4.4009	4.7355		1.7483	3.1006	2.5602	2.5041	3.0544
H16	5.2263	2.1550	2.7833	2.1526	1.0942	4.2114	2.4972	6.2019	5.1563	5.4468	3.0703	2.5194	4.7355	4.4009	1.7483		2.5602	3.1006	3.0544	2.5041
H17	2.7745	4.2096	1.0953	2.1541	2.7851	2.1532	4.8881	3.7769	2.5961	3.1340	4.7680	4.4331	3.0544	2.5041	3.1006	2.5602		1.7496	3.0567	2.5065
H18	2.7745	4.2096	1.0953	2.1541	2.7851	2.1532	4.8881	3.7769	3.1340	2.5961	4.4331	4.7680	2.5041	3.0544	2.5602	3.1006	1.7496		2.5065	3.0567
H19	4.2096	2.7745	2.1541	1.0953	2.1532	2.7851	3.7769	4.8881	4.7680	4.4331	2.5961	3.1340	2.5602	3.1006	2.5041	3.0544	3.0567	2.5065		1.7496
H20	4.2096	2.7745	2.1541	1.0953	2.1532	2.7851	3.7769	4.8881	4.4331	4.7680	3.1340	2.5961	3.1006	2.5602	3.0544	2.5041	2.5065	3.0567	1.7496

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.264	C1	C6	H13	109.459
C1	C6	H14	109.459	C2	C5	C4	113.264
C2	C5	H15	109.459	C2	C5	H16	109.459
C3	C4	C5	113.701	C3	C4	H19	109.260
C3	C4	H20	109.260	C3	C6	H13	109.177
C3	C6	H14	109.177	C4	C3	C6	113.701
C4	C3	H17	109.260	C4	C3	H18	109.260
C4	C5	H15	109.177	C4	C5	H16	109.177
C5	C2	H7	111.518	C5	C2	H11	111.125
C5	C2	H12	111.125	C5	C4	H19	109.161
C5	C4	H20	109.161	C6	C1	H8	111.518
C6	C1	H9	111.125	C6	C1	H10	111.125
C6	C3	H17	109.161	C6	C3	H18	109.161
H7	C2	H11	107.690	H7	C2	H12	107.690
H8	C1	H9	107.690	H8	C1	H10	107.690
H9	C1	H10	107.505	H11	C2	H12	107.505
H13	C6	H14	106.052	H15	C5	H16	106.052
H17	C3	H18	106.011	H19	C4	H20	106.011

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)