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	hartrees
Energy at 0K	-79.373688
Energy at 298.15K	-79.379632
HF Energy	-79.373688
Nuclear repulsion energy	42.051618

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	3080	3080	0.00	183.28	0.02	0.03
2	A_1g	1472	1472	0.00	8.56	0.73	0.84
3	A_1g	994	994	0.00	8.74	0.29	0.45
4	A_1u	305	305	0.00	0.00	0.00	0.00
5	A_2u	3079	3079	41.54	0.00	0.00	0.00
6	A_2u	1477	1477	13.31	0.00	0.00	0.00
7	E_g	3138	3138	0.00	121.33	0.75	0.86
7	E_g	3138	3138	0.00	121.34	0.75	0.86
8	E_g	1578	1578	0.00	46.73	0.75	0.86
8	E_g	1578	1578	0.00	46.71	0.75	0.86
9	E_g	1263	1263	0.00	3.78	0.75	0.86
9	E_g	1263	1263	0.00	3.77	0.75	0.86
10	E_u	3163	3163	49.11	0.00	0.00	0.00
10	E_u	3163	3163	49.23	0.00	0.00	0.00
11	E_u	1576	1576	15.57	0.00	0.00	0.00
11	E_u	1576	1576	15.54	0.00	0.00	0.00
12	E_u	874	874	10.62	0.00	0.00	0.00
12	E_u	874	874	10.61	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.770
C2	0.000	0.000	-0.770
H3	0.000	1.023	1.159
H4	-0.886	-0.512	1.159
H5	0.886	-0.512	1.159
H6	0.000	-1.023	-1.159
H7	-0.886	0.512	-1.159
H8	0.886	0.512	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5406	1.0946	1.0946	1.0946	2.1836	2.1836	2.1836
C2	1.5406		2.1836	2.1836	2.1836	1.0946	1.0946	1.0946
H3	1.0946	2.1836		1.7726	1.7726	3.0918	2.5332	2.5332
H4	1.0946	2.1836	1.7726		1.7726	2.5332	2.5332	3.0918
H5	1.0946	2.1836	1.7726	1.7726		2.5332	3.0918	2.5332
H6	2.1836	1.0946	3.0918	2.5332	2.5332		1.7726	1.7726
H7	2.1836	1.0946	2.5332	2.5332	3.0918	1.7726		1.7726
H8	2.1836	1.0946	2.5332	3.0918	2.5332	1.7726	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.780	C1	C2	H7	110.780
C1	C2	H8	110.780	C2	C1	H3	110.780
C2	C1	H4	110.780	C2	C1	H5	110.780
H3	C1	H4	108.132	H3	C1	H5	108.132
H4	C1	H5	108.132	H6	C2	H7	108.132
H6	C2	H8	108.132	H7	C2	H8	108.132

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: wB97X-D/3-21G

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	-0.623
2	C	-0.623
3	H	0.208
4	H	0.208
5	H	0.208
6	H	0.208
7	H	0.208
8	H	0.208

<r²>	30.702
(<r²>)^1/2	5.541

All results from a given calculation for C2H6 (Ethane)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)