CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-236.260508
Energy at 298.15K	-236.275620
HF Energy	-235.383738
Nuclear repulsion energy	243.261202

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3024	0.00
2	A_g	3077	2931	0.00
3	A_g	3071	2925	0.00
4	A_g	3054	2909	0.00
5	A_g	1504	1433	0.00
6	A_g	1487	1416	0.00
7	A_g	1478	1408	0.00
8	A_g	1416	1348	0.00
9	A_g	1411	1344	0.00
10	A_g	1331	1268	0.00
11	A_g	1174	1118	0.00
12	A_g	1110	1057	0.00
13	A_g	1055	1005	0.00
14	A_g	917	873	0.00
15	A_g	371	354	0.00
16	A_g	296	282	0.00
17	A_u	3173	3022	83.25
18	A_u	3134	2985	76.68
19	A_u	3110	2962	1.30
20	A_u	1497	1426	12.99
21	A_u	1336	1273	0.91
22	A_u	1253	1193	0.00
23	A_u	1009	961	0.41
24	A_u	808	769	1.04
25	A_u	740	705	3.40
26	A_u	267	254	0.00
27	A_u	102	97	0.00
28	A_u	75	72	0.01
29	B_g	3173	3022	0.00
30	B_g	3126	2977	0.00
31	B_g	3098	2951	0.00
32	B_g	1497	1426	0.00
33	B_g	1327	1264	0.00
34	B_g	1309	1247	0.00
35	B_g	1209	1151	0.00
36	B_g	906	863	0.00
37	B_g	750	714	0.00
38	B_g	255	243	0.00
39	B_g	155	148	0.00
40	B_u	3175	3024	60.52
41	B_u	3076	2930	46.47
42	B_u	3073	2927	104.91
43	B_u	3057	2912	22.38
44	B_u	1506	1435	7.75
45	B_u	1495	1424	0.70
46	B_u	1479	1409	0.35
47	B_u	1414	1346	3.73
48	B_u	1387	1321	1.66
49	B_u	1258	1198	4.75
50	B_u	1104	1052	1.75
51	B_u	1076	1024	0.99
52	B_u	914	871	2.98
53	B_u	466	444	0.05
54	B_u	129	123	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41922.5 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 39931.2 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/cc-pVDZ

A	B	C
0.48166	0.03780	0.03649

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.420	2.889	0.000
C2	-1.420	-2.889	0.000
C3	0.008	0.765	0.000
C4	-0.008	-0.765	0.000
C5	-1.420	-1.358	0.000
C6	1.420	1.358	0.000
H7	-2.445	-3.295	0.000
H8	2.445	3.295	0.000
H9	0.900	3.281	0.891
H10	0.900	3.281	-0.891
H11	-0.900	-3.281	-0.891
H12	-0.900	-3.281	0.891
H13	1.969	0.986	-0.885
H14	1.969	0.986	0.885
H15	-1.969	-0.986	-0.885
H16	-1.969	-0.986	0.885
H17	-0.543	1.137	0.886
H18	-0.543	1.137	-0.886
H19	0.543	-1.137	-0.886
H20	0.543	-1.137	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		6.4375	2.5497	3.9232	5.1088	1.5304	7.2924	1.1027	1.1037	1.1037	6.6516	6.6516	2.1692	2.1692	5.2233	5.2233	2.7761	2.7761	4.2142	4.2142
C2	6.4375		3.9232	2.5497	1.5304	5.1088	1.1027	7.2924	6.6516	6.6516	1.1037	1.1037	5.2233	5.2233	2.1692	2.1692	4.2142	4.2142	2.7761	2.7761
C3	2.5497	3.9232		1.5308	2.5591	1.5311	4.7442	3.5126	2.8141	2.8141	4.2419	4.2419	2.1630	2.1630	2.7859	2.7859	1.1077	1.1077	2.1657	2.1657
C4	3.9232	2.5497	1.5308		1.5311	2.5591	3.5126	4.7442	4.2419	4.2419	2.8141	2.8141	2.7859	2.7859	2.1630	2.1630	2.1657	2.1657	1.1077	1.1077
C5	5.1088	1.5304	2.5591	1.5311		3.9298	2.1917	6.0491	5.2631	5.2631	2.1823	2.1823	4.2149	4.2149	1.1063	1.1063	2.7892	2.7892	2.1650	2.1650
C6	1.5304	5.1088	1.5311	2.5591	3.9298		6.0491	2.1917	2.1823	2.1823	5.2631	5.2631	1.1063	1.1063	4.2149	4.2149	2.1650	2.1650	2.7892	2.7892
H7	7.2924	1.1027	4.7442	3.5126	2.1917	6.0491		8.2066	7.4320	7.4320	1.7833	1.7833	6.2128	6.2128	2.5186	2.5186	4.9039	4.9039	3.7910	3.7910
H8	1.1027	7.2924	3.5126	4.7442	6.0491	2.1917	8.2066		1.7833	1.7833	7.4320	7.4320	2.5186	2.5186	6.2128	6.2128	3.7910	3.7910	4.9039	4.9039
H9	1.1037	6.6516	2.8141	4.2419	5.2631	2.1823	7.4320	1.7833		1.7817	7.0344	6.8050	3.0929	2.5323	5.4403	5.1423	2.5847	3.1365	4.7756	4.4327
H10	1.1037	6.6516	2.8141	4.2419	5.2631	2.1823	7.4320	1.7833	1.7817		6.8050	7.0344	2.5323	3.0929	5.1423	5.4403	3.1365	2.5847	4.4327	4.7756
H11	6.6516	1.1037	4.2419	2.8141	2.1823	5.2631	1.7833	7.4320	7.0344	6.8050		1.7817	5.1423	5.4403	2.5323	3.0929	4.7756	4.4327	2.5847	3.1365
H12	6.6516	1.1037	4.2419	2.8141	2.1823	5.2631	1.7833	7.4320	6.8050	7.0344	1.7817		5.4403	5.1423	3.0929	2.5323	4.4327	4.7756	3.1365	2.5847
H13	2.1692	5.2233	2.1630	2.7859	4.2149	1.1063	6.2128	2.5186	3.0929	2.5323	5.1423	5.4403		1.7701	4.4049	4.7472	3.0777	2.5171	2.5576	3.1109
H14	2.1692	5.2233	2.1630	2.7859	4.2149	1.1063	6.2128	2.5186	2.5323	3.0929	5.4403	5.1423	1.7701		4.7472	4.4049	2.5171	3.0777	3.1109	2.5576
H15	5.2233	2.1692	2.7859	2.1630	1.1063	4.2149	2.5186	6.2128	5.4403	5.1423	2.5323	3.0929	4.4049	4.7472		1.7701	3.1109	2.5576	2.5171	3.0777
H16	5.2233	2.1692	2.7859	2.1630	1.1063	4.2149	2.5186	6.2128	5.1423	5.4403	3.0929	2.5323	4.7472	4.4049	1.7701		2.5576	3.1109	3.0777	2.5171
H17	2.7761	4.2142	1.1077	2.1657	2.7892	2.1650	4.9039	3.7910	2.5847	3.1365	4.7756	4.4327	3.0777	2.5171	3.1109	2.5576		1.7719	3.0807	2.5201
H18	2.7761	4.2142	1.1077	2.1657	2.7892	2.1650	4.9039	3.7910	3.1365	2.5847	4.4327	4.7756	2.5171	3.0777	2.5576	3.1109	1.7719		2.5201	3.0807
H19	4.2142	2.7761	2.1657	1.1077	2.1650	2.7892	3.7910	4.9039	4.7756	4.4327	2.5847	3.1365	2.5576	3.1109	2.5171	3.0777	3.0807	2.5201		1.7719
H20	4.2142	2.7761	2.1657	1.1077	2.1650	2.7892	3.7910	4.9039	4.4327	4.7756	3.1365	2.5847	3.1109	2.5576	3.0777	2.5171	2.5201	3.0807	1.7719

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.779	C1	C6	H13	109.664
C1	C6	H14	109.664	C2	C5	C4	112.779
C2	C5	H15	109.664	C2	C5	H16	109.664
C3	C4	C5	113.391	C3	C4	H19	109.279
C3	C4	H20	109.279	C3	C6	H13	109.130
C3	C6	H14	109.130	C4	C3	C6	113.391
C4	C3	H17	109.279	C4	C3	H18	109.279
C4	C5	H15	109.130	C4	C5	H16	109.130
C5	C2	H7	111.650	C5	C2	H11	110.842
C5	C2	H12	110.842	C5	C4	H19	109.207
C5	C4	H20	109.207	C6	C1	H8	111.650
C6	C1	H9	110.842	C6	C1	H10	110.842
C6	C3	H17	109.207	C6	C3	H18	109.207
H7	C2	H11	107.850	H7	C2	H12	107.850
H8	C1	H9	107.850	H8	C1	H10	107.850
H9	C1	H10	107.643	H11	C2	H12	107.643
H13	C6	H14	106.261	H15	C5	H16	106.261
H17	C3	H18	106.227	H19	C4	H20	106.227

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2/cc-pVDZ

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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)