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	hartrees
Energy at 0K	-79.838874
Energy at 298.15K	-79.844770
HF Energy	-79.838874
Nuclear repulsion energy	42.317408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3034	3034	0.00
2	A_1g	1415	1415	0.00
3	A_1g	1012	1012	0.00
4	A_1u	302	302	0.00
5	A_2u	3034	3034	57.80
6	A_2u	1399	1399	1.51
7	E_g	3088	3088	0.00
7	E_g	3088	3088	0.00
8	E_g	1496	1496	0.00
8	E_g	1496	1496	0.00
9	E_g	1214	1214	0.00
9	E_g	1214	1214	0.00
10	E_u	3112	3112	57.80
10	E_u	3112	3112	57.80
11	E_u	1497	1497	9.79
11	E_u	1497	1497	9.79
12	E_u	821	821	4.35
12	E_u	821	821	4.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.016	1.159
H4	-0.880	-0.508	1.159
H5	0.880	-0.508	1.159
H6	0.000	-1.016	-1.159
H7	-0.880	0.508	-1.159
H8	0.880	0.508	-1.159

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5219	1.0913	1.0913	1.0913	2.1725	2.1725	2.1725
C2	1.5219		2.1725	2.1725	2.1725	1.0913	1.0913	1.0913
H3	1.0913	2.1725		1.7597	1.7597	3.0830	2.5315	2.5315
H4	1.0913	2.1725	1.7597		1.7597	2.5315	2.5315	3.0830
H5	1.0913	2.1725	1.7597	1.7597		2.5315	3.0830	2.5315
H6	2.1725	1.0913	3.0830	2.5315	2.5315		1.7597	1.7597
H7	2.1725	1.0913	2.5315	2.5315	3.0830	1.7597		1.7597
H8	2.1725	1.0913	2.5315	3.0830	2.5315	1.7597	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.412	C1	C2	H7	111.412
C1	C2	H8	111.412	C2	C1	H3	111.412
C2	C1	H4	111.412	C2	C1	H5	111.412
H3	C1	H4	107.463	H3	C1	H5	107.463
H4	C1	H5	107.463	H6	C2	H7	107.463
H6	C2	H8	107.463	H7	C2	H8	107.463

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B3PW91/aug-cc-pVQZ

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	-0.736
2	C	-0.736
3	H	0.245
4	H	0.245
5	H	0.245
6	H	0.245
7	H	0.245
8	H	0.245

<r²>	30.602
(<r²>)^1/2	5.532

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B3PW91/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)