CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-235.522552
Energy at 298.15K	-235.537729
HF Energy	-235.522552
Nuclear repulsion energy	243.611703

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3025	0.00
2	A_g	3062	2950	0.00
3	A_g	3061	2949	0.00
4	A_g	3044	2932	0.00
5	A_g	1568	1510	0.00
6	A_g	1548	1491	0.00
7	A_g	1539	1482	0.00
8	A_g	1458	1405	0.00
9	A_g	1404	1353	0.00
10	A_g	1375	1325	0.00
11	A_g	1184	1140	0.00
12	A_g	1087	1047	0.00
13	A_g	1021	983	0.00
14	A_g	929	895	0.00
15	A_g	374	360	0.00
16	A_g	303	292	0.00
17	A_u	3141	3026	113.48
18	A_u	3116	3001	25.56
19	A_u	3085	2972	0.13
20	A_u	1564	1507	20.88
21	A_u	1379	1328	0.72
22	A_u	1293	1246	0.20
23	A_u	1062	1023	1.51
24	A_u	836	805	3.16
25	A_u	750	722	10.08
26	A_u	261	251	0.00
27	A_u	106	102	0.00
28	A_u	74	71	0.00
29	B_g	3140	3024	0.00
30	B_g	3102	2988	0.00
31	B_g	3072	2959	0.00
32	B_g	1565	1507	0.00
33	B_g	1372	1322	0.00
34	B_g	1351	1302	0.00
35	B_g	1235	1190	0.00
36	B_g	945	910	0.00
37	B_g	768	739	0.00
38	B_g	249	240	0.00
39	B_g	152	146	0.00
40	B_u	3140	3025	62.16
41	B_u	3065	2953	104.04
42	B_u	3061	2949	28.25
43	B_u	3049	2937	5.33
44	B_u	1569	1511	18.34
45	B_u	1557	1500	4.30
46	B_u	1539	1483	0.24
47	B_u	1457	1403	15.84
48	B_u	1407	1355	2.78
49	B_u	1316	1267	0.73
50	B_u	1106	1065	18.03
51	B_u	1065	1026	1.10
52	B_u	904	871	5.10
53	B_u	478	460	0.19
54	B_u	136	131	0.05

Unscaled Zero Point Vibrational Energy (zpe) 42279.5 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 40727.8 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 HSEh1PBE/3-21G

A	B	C
0.47941	0.03794	0.03661

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.438	2.908	0.000
C2	-1.438	-2.908	0.000
C3	0.011	0.771	0.000
C4	-0.011	-0.771	0.000
C5	-1.438	-1.363	0.000
C6	1.438	1.363	0.000
H7	-2.455	-3.315	0.000
H8	2.455	3.315	0.000
H9	0.915	3.286	0.886
H10	0.915	3.286	-0.886
H11	-0.915	-3.286	-0.886
H12	-0.915	-3.286	0.886
H13	1.967	0.998	-0.889
H14	1.967	0.998	0.889
H15	-1.967	-0.998	-0.889
H16	-1.967	-0.998	0.889
H17	-0.527	1.138	0.885
H18	-0.527	1.138	-0.885
H19	0.527	-1.138	-0.885
H20	0.527	-1.138	0.885

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		6.4884	2.5697	3.9543	5.1489	1.5453	7.3404	1.0954	1.0962	1.0962	6.6852	6.6852	2.1721	2.1721	5.2579	5.2579	2.7892	2.7892	4.2404	4.2404
C2	6.4884		3.9543	2.5697	1.5453	5.1489	1.0954	7.3404	6.6852	6.6852	1.0962	1.0962	5.2579	5.2579	2.1721	2.1721	4.2404	4.2404	2.7892	2.7892
C3	2.5697	3.9543		1.5426	2.5793	1.5450	4.7725	3.5278	2.8157	2.8157	4.2551	4.2551	2.1610	2.1610	2.7989	2.7989	1.0986	1.0986	2.1664	2.1664
C4	3.9543	2.5697	1.5426		1.5450	2.5793	3.5278	4.7725	4.2551	4.2551	2.8157	2.8157	2.7989	2.7989	2.1610	2.1610	2.1664	2.1664	1.0986	1.0986
C5	5.1489	1.5453	2.5793	1.5450		3.9623	2.2012	6.0858	5.2854	5.2854	2.1815	2.1815	4.2380	4.2380	1.0969	1.0969	2.8045	2.8045	2.1669	2.1669
C6	1.5453	5.1489	1.5450	2.5793	3.9623		6.0858	2.2012	2.1815	2.1815	5.2854	5.2854	1.0969	1.0969	4.2380	4.2380	2.1669	2.1669	2.8045	2.8045
H7	7.3404	1.0954	4.7725	3.5278	2.2012	6.0858		8.2501	7.4644	7.4644	1.7771	1.7771	6.2410	6.2410	2.5288	2.5288	4.9321	4.9321	3.7970	3.7970
H8	1.0954	7.3404	3.5278	4.7725	6.0858	2.2012	8.2501		1.7771	1.7771	7.4644	7.4644	2.5288	2.5288	6.2410	6.2410	3.7970	3.7970	4.9321	4.9321
H9	1.0962	6.6852	2.8157	4.2551	5.2854	2.1815	7.4644	1.7771		1.7719	7.0490	6.8226	3.0811	2.5187	5.4602	5.1638	2.5877	3.1358	4.7810	4.4409
H10	1.0962	6.6852	2.8157	4.2551	5.2854	2.1815	7.4644	1.7771	1.7719		6.8226	7.0490	2.5187	3.0811	5.1638	5.4602	3.1358	2.5877	4.4409	4.7810
H11	6.6852	1.0962	4.2551	2.8157	2.1815	5.2854	1.7771	7.4644	7.0490	6.8226		1.7719	5.1638	5.4602	2.5187	3.0811	4.7810	4.4409	2.5877	3.1358
H12	6.6852	1.0962	4.2551	2.8157	2.1815	5.2854	1.7771	7.4644	6.8226	7.0490	1.7719		5.4602	5.1638	3.0811	2.5187	4.4409	4.7810	3.1358	2.5877
H13	2.1721	5.2579	2.1610	2.7989	4.2380	1.0969	6.2410	2.5288	3.0811	2.5187	5.1638	5.4602		1.7775	4.4122	4.7568	3.0640	2.4983	2.5760	3.1278
H14	2.1721	5.2579	2.1610	2.7989	4.2380	1.0969	6.2410	2.5288	2.5187	3.0811	5.4602	5.1638	1.7775		4.7568	4.4122	2.4983	3.0640	3.1278	2.5760
H15	5.2579	2.1721	2.7989	2.1610	1.0969	4.2380	2.5288	6.2410	5.4602	5.1638	2.5187	3.0811	4.4122	4.7568		1.7775	3.1278	2.5760	2.4983	3.0640
H16	5.2579	2.1721	2.7989	2.1610	1.0969	4.2380	2.5288	6.2410	5.1638	5.4602	3.0811	2.5187	4.7568	4.4122	1.7775		2.5760	3.1278	3.0640	2.4983
H17	2.7892	4.2404	1.0986	2.1664	2.8045	2.1669	4.9321	3.7970	2.5877	3.1358	4.7810	4.4409	3.0640	2.4983	3.1278	2.5760		1.7704	3.0694	2.5074
H18	2.7892	4.2404	1.0986	2.1664	2.8045	2.1669	4.9321	3.7970	3.1358	2.5877	4.4409	4.7810	2.4983	3.0640	2.5760	3.1278	1.7704		2.5074	3.0694
H19	4.2404	2.7892	2.1664	1.0986	2.1669	2.8045	3.7970	4.9321	4.7810	4.4409	2.5877	3.1358	2.5760	3.1278	2.4983	3.0640	3.0694	2.5074		1.7704
H20	4.2404	2.7892	2.1664	1.0986	2.1669	2.8045	3.7970	4.9321	4.4409	4.7810	3.1358	2.5877	3.1278	2.5760	3.0640	2.4983	2.5074	3.0694	1.7704

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.514	C1	C6	H13	109.415
C1	C6	H14	109.415	C2	C5	C4	112.514
C2	C5	H15	109.415	C2	C5	H16	109.415
C3	C4	C5	113.312	C3	C4	H19	109.062
C3	C4	H20	109.062	C3	C6	H13	108.578
C3	C6	H14	108.578	C4	C3	C6	113.312
C4	C3	H17	109.062	C4	C3	H18	109.062
C4	C5	H15	108.578	C4	C5	H16	108.578
C5	C2	H7	111.799	C5	C2	H11	110.185
C5	C2	H12	110.185	C5	C4	H19	108.935
C5	C4	H20	108.935	C6	C1	H8	111.799
C6	C1	H9	110.185	C6	C1	H10	110.185
C6	C3	H17	108.935	C6	C3	H18	108.935
H7	C2	H11	108.358	H7	C2	H12	108.358
H8	C1	H9	108.358	H8	C1	H10	108.358
H9	C1	H10	107.844	H11	C2	H12	107.844
H13	C6	H14	108.245	H15	C5	H16	108.245
H17	C3	H18	107.363	H19	C4	H20	107.363

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HSEh1PBE/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Hexane)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)