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	hartrees
Energy at 0K	-79.660238
Energy at 298.15K	-79.666188
HF Energy	-79.597611
Nuclear repulsion energy	42.057208

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	3063	3063	0.00	212.58	0.01	0.03
2	A_1g	1484	1484	0.00	8.24	0.73	0.84
3	A_1g	1022	1022	0.00	10.20	0.29	0.44
4	A_1u	313	313	0.00	0.00	0.00	0.00
5	A_2u	3061	3061	59.72	0.00	0.01	0.03
6	A_2u	1484	1484	3.15	0.00	0.00	0.00
7	E_g	3123	3123	0.00	131.98	0.75	0.86
7	E_g	3123	3123	0.00	131.98	0.75	0.86
8	E_g	1566	1566	0.00	46.00	0.75	0.86
8	E_g	1566	1566	0.00	46.00	0.75	0.86
9	E_g	1274	1274	0.00	4.67	0.75	0.86
9	E_g	1274	1274	0.00	4.67	0.75	0.86
10	E_u	3148	3148	78.89	0.00	0.00	0.00
10	E_u	3148	3148	78.89	0.00	0.00	0.00
11	E_u	1571	1571	10.19	0.00	0.00	0.00
11	E_u	1571	1571	10.19	0.00	0.00	0.00
12	E_u	864	864	5.95	0.00	0.00	0.00
12	E_u	864	864	5.95	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.021	1.165
H4	-0.885	-0.511	1.165
H5	0.885	-0.511	1.165
H6	0.000	-1.021	-1.165
H7	-0.885	0.511	-1.165
H8	0.885	0.511	-1.165

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5365	1.0956	1.0956	1.0956	2.1861	2.1861	2.1861
C2	1.5365		2.1861	2.1861	2.1861	1.0956	1.0956	1.0956
H3	1.0956	2.1861		1.7691	1.7691	3.0980	2.5433	2.5433
H4	1.0956	2.1861	1.7691		1.7691	2.5433	2.5433	3.0980
H5	1.0956	2.1861	1.7691	1.7691		2.5433	3.0980	2.5433
H6	2.1861	1.0956	3.0980	2.5433	2.5433		1.7691	1.7691
H7	2.1861	1.0956	2.5433	2.5433	3.0980	1.7691		1.7691
H8	2.1861	1.0956	2.5433	3.0980	2.5433	1.7691	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.208	C1	C2	H7	111.208
C1	C2	H8	111.208	C2	C1	H3	111.208
C2	C1	H4	111.208	C2	C1	H5	111.208
H3	C1	H4	107.680	H3	C1	H5	107.680
H4	C1	H5	107.680	H6	C2	H7	107.680
H6	C2	H8	107.680	H7	C2	H8	107.680

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP/6-31G

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	-0.406
2	C	-0.406
3	H	0.135
4	H	0.135
5	H	0.135
6	H	0.135
7	H	0.135
8	H	0.135

<r²>	30.916
(<r²>)^1/2	5.560

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)