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	hartrees
Energy at 0K	-79.757178
Energy at 298.15K	-79.763072
HF Energy	-79.757178
Nuclear repulsion energy	42.344441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3045	3045	0.00	356.83	0.00	0.01
2	A_1g	1417	1417	0.00	0.01	0.08	0.16
3	A_1g	1021	1021	0.00	11.27	0.17	0.29
4	A_1u	305	305	0.00	0.00	0.00	0.00
5	A_2u	3045	3045	56.61	0.00	0.00	0.00
6	A_2u	1400	1400	1.82	0.00	0.00	0.00
7	E_g	3099	3099	0.00	123.66	0.75	0.86
7	E_g	3099	3099	0.00	123.40	0.75	0.86
8	E_g	1496	1496	0.00	8.36	0.75	0.86
8	E_g	1496	1496	0.00	8.42	0.75	0.86
9	E_g	1217	1217	0.00	0.07	0.75	0.86
9	E_g	1217	1217	0.00	0.08	0.75	0.86
10	E_u	3125	3125	55.58	0.00	0.00	0.00
10	E_u	3125	3125	55.58	0.00	0.00	0.00
11	E_u	1497	1497	10.24	0.00	0.00	0.00
11	E_u	1497	1497	10.24	0.00	0.00	0.00
12	E_u	821	821	4.43	0.00	0.00	0.00
12	E_u	821	821	4.43	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.760
C2	0.000	0.000	-0.760
H3	0.000	1.016	1.158
H4	-0.880	-0.508	1.158
H5	0.880	-0.508	1.158
H6	0.000	-1.016	-1.158
H7	-0.880	0.508	-1.158
H8	0.880	0.508	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5192	1.0916	1.0916	1.0916	2.1703	2.1703	2.1703
C2	1.5192		2.1703	2.1703	2.1703	1.0916	1.0916	1.0916
H3	1.0916	2.1703		1.7601	1.7601	3.0815	2.5294	2.5294
H4	1.0916	2.1703	1.7601		1.7601	2.5294	2.5294	3.0815
H5	1.0916	2.1703	1.7601	1.7601		2.5294	3.0815	2.5294
H6	2.1703	1.0916	3.0815	2.5294	2.5294		1.7601	1.7601
H7	2.1703	1.0916	2.5294	2.5294	3.0815	1.7601		1.7601
H8	2.1703	1.0916	2.5294	3.0815	2.5294	1.7601	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.414	C1	C2	H7	111.414
C1	C2	H8	111.414	C2	C1	H3	111.414
C2	C1	H4	111.414	C2	C1	H5	111.414
H3	C1	H4	107.461	H3	C1	H5	107.461
H4	C1	H5	107.461	H6	C2	H7	107.461
H6	C2	H8	107.461	H7	C2	H8	107.461

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.695
2	C	-0.695
3	H	0.232
4	H	0.232
5	H	0.232
6	H	0.232
7	H	0.232
8	H	0.232

<r²>	30.601
(<r²>)^1/2	5.532

All results from a given calculation for C2H6 (Ethane)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)