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	hartrees
Energy at 0K	-79.784692
Energy at 298.15K	-79.790629
HF Energy	-79.784692
Nuclear repulsion energy	42.124135

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	3064	3064	0.00	218.34	0.01	0.03
2	A_1g	1476	1476	0.00	7.81	0.74	0.85
3	A_1g	1032	1032	0.00	10.05	0.29	0.45
4	A_1u	302	302	0.00	0.00	0.00	0.00
5	A_2u	3060	3060	62.05	0.00	0.00	0.00
6	A_2u	1471	1471	7.99	0.00	0.00	0.00
7	E_g	3131	3131	0.00	137.03	0.75	0.86
7	E_g	3131	3131	0.00	137.05	0.75	0.86
8	E_g	1556	1556	0.00	46.50	0.75	0.86
8	E_g	1556	1556	0.00	46.48	0.75	0.86
9	E_g	1260	1260	0.00	4.24	0.75	0.86
9	E_g	1260	1260	0.00	4.24	0.75	0.86
10	E_u	3157	3157	75.07	0.00	0.00	0.00
10	E_u	3157	3157	75.13	0.00	0.00	0.00
11	E_u	1558	1558	14.49	0.00	0.00	0.00
11	E_u	1558	1558	14.47	0.00	0.00	0.00
12	E_u	866	866	8.00	0.00	0.00	0.00
12	E_u	866	866	7.99	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.766
C2	0.000	0.000	-0.766
H3	0.000	1.021	1.161
H4	-0.885	-0.511	1.161
H5	0.885	-0.511	1.161
H6	0.000	-1.021	-1.161
H7	-0.885	0.511	-1.161
H8	0.885	0.511	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5317	1.0953	1.0953	1.0953	2.1812	2.1812	2.1812
C2	1.5317		2.1812	2.1812	2.1812	1.0953	1.0953	1.0953
H3	1.0953	2.1812		1.7690	1.7690	3.0933	2.5375	2.5375
H4	1.0953	2.1812	1.7690		1.7690	2.5375	2.5375	3.0933
H5	1.0953	2.1812	1.7690	1.7690		2.5375	3.0933	2.5375
H6	2.1812	1.0953	3.0933	2.5375	2.5375		1.7690	1.7690
H7	2.1812	1.0953	2.5375	2.5375	3.0933	1.7690		1.7690
H8	2.1812	1.0953	2.5375	3.0933	2.5375	1.7690	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.174	C1	C2	H7	111.174
C1	C2	H8	111.174	C2	C1	H3	111.174
C2	C1	H4	111.174	C2	C1	H5	111.174
H3	C1	H4	107.716	H3	C1	H5	107.716
H4	C1	H5	107.716	H6	C2	H7	107.716
H6	C2	H8	107.716	H7	C2	H8	107.716

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: wB97X-D/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	-0.466
2	C	-0.466
3	H	0.155
4	H	0.155
5	H	0.155
6	H	0.155
7	H	0.155
8	H	0.155

<r²>	30.657
(<r²>)^1/2	5.537

All results from a given calculation for C2H6 (Ethane)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)