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	hartrees
Energy at 0K	-79.785270
Energy at 298.15K	-79.791153
HF Energy	-79.785270
Nuclear repulsion energy	42.018797

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	2991	2991	0.00	225.57	0.01	0.02
2	A_1g	1410	1410	0.00	8.64	0.71	0.83
3	A_1g	987	987	0.00	7.94	0.30	0.46
4	A_1u	310	310	0.00	0.00	0.00	0.00
5	A_2u	2993	2993	68.71	0.00	0.00	0.00
6	A_2u	1389	1389	0.02	0.00	0.00	0.00
7	E_g	3052	3052	0.00	137.70	0.75	0.86
7	E_g	3052	3052	0.00	137.70	0.75	0.86
8	E_g	1490	1490	0.00	39.29	0.75	0.86
8	E_g	1490	1490	0.00	39.29	0.75	0.86
9	E_g	1202	1202	0.00	2.57	0.75	0.86
9	E_g	1202	1202	0.00	2.57	0.75	0.86
10	E_u	3077	3077	80.85	0.00	0.00	0.00
10	E_u	3077	3077	80.86	0.00	0.00	0.00
11	E_u	1494	1494	6.35	0.00	0.00	0.00
11	E_u	1494	1494	6.35	0.00	0.00	0.00
12	E_u	815	815	4.85	0.00	0.00	0.00
12	E_u	815	815	4.85	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.024	1.167
H4	-0.886	-0.512	1.167
H5	0.886	-0.512	1.167
H6	0.000	-1.024	-1.167
H7	-0.886	0.512	-1.167
H8	0.886	0.512	-1.167

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5332	1.0989	1.0989	1.0989	2.1874	2.1874	2.1874
C2	1.5332		2.1874	2.1874	2.1874	1.0989	1.0989	1.0989
H3	1.0989	2.1874		1.7728	1.7728	3.1038	2.5477	2.5477
H4	1.0989	2.1874	1.7728		1.7728	2.5477	2.5477	3.1038
H5	1.0989	2.1874	1.7728	1.7728		2.5477	3.1038	2.5477
H6	2.1874	1.0989	3.1038	2.5477	2.5477		1.7728	1.7728
H7	2.1874	1.0989	2.5477	2.5477	3.1038	1.7728		1.7728
H8	2.1874	1.0989	2.5477	3.1038	2.5477	1.7728	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.342	C1	C2	H7	111.342
C1	C2	H8	111.342	C2	C1	H3	111.342
C2	C1	H4	111.342	C2	C1	H5	111.342
H3	C1	H4	107.538	H3	C1	H5	107.538
H4	C1	H5	107.538	H6	C2	H7	107.538
H6	C2	H8	107.538	H7	C2	H8	107.538

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B97D3/6-31G**

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	-0.334
2	C	-0.334
3	H	0.111
4	H	0.111
5	H	0.111
6	H	0.111
7	H	0.111
8	H	0.111

<r²>	30.751
(<r²>)^1/2	5.545

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B97D3/6-31G**

States and conformations

All results from a given calculation for C₂H₆ (Ethane)