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	hartrees
Energy at 0K	-79.798186
Energy at 298.15K	-79.804101
HF Energy	-79.798186
Nuclear repulsion energy	42.086049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3074	2920	0.00
2	A_1g	1453	1380	0.00
3	A_1g	1041	989	0.00
4	A_1u	301	286	0.00
5	A_2u	3068	2914	75.73
6	A_2u	1446	1373	18.74
7	E_g	3152	2994	0.00
7	E_g	3152	2994	0.00
8	E_g	1541	1464	0.00
8	E_g	1541	1464	0.00
9	E_g	1241	1179	0.00
9	E_g	1241	1179	0.00
10	E_u	3180	3021	98.72
10	E_u	3180	3021	98.73
11	E_u	1541	1464	20.31
11	E_u	1541	1464	20.31
12	E_u	847	805	11.94
12	E_u	847	805	11.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.767
C2	0.000	0.000	-0.767
H3	0.000	1.021	1.163
H4	-0.885	-0.511	1.163
H5	0.885	-0.511	1.163
H6	0.000	-1.021	-1.163
H7	-0.885	0.511	-1.163
H8	0.885	0.511	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5348	1.0953	1.0953	1.0953	2.1839	2.1839	2.1839
C2	1.5348		2.1839	2.1839	2.1839	1.0953	1.0953	1.0953
H3	1.0953	2.1839		1.7691	1.7691	3.0956	2.5403	2.5403
H4	1.0953	2.1839	1.7691		1.7691	2.5403	2.5403	3.0956
H5	1.0953	2.1839	1.7691	1.7691		2.5403	3.0956	2.5403
H6	2.1839	1.0953	3.0956	2.5403	2.5403		1.7691	1.7691
H7	2.1839	1.0953	2.5403	2.5403	3.0956	1.7691		1.7691
H8	2.1839	1.0953	2.5403	3.0956	2.5403	1.7691	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.170	C1	C2	H7	111.170
C1	C2	H8	111.170	C2	C1	H3	111.170
C2	C1	H4	111.170	C2	C1	H5	111.170
H3	C1	H4	107.720	H3	C1	H5	107.720
H4	C1	H5	107.720	H6	C2	H7	107.720
H6	C2	H8	107.720	H7	C2	H8	107.720

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: mPW1PW91/SDD

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>	30.617
(<r²>)^1/2	5.533

All results from a given calculation for C2H6 (Ethane)

using model chemistry: mPW1PW91/SDD

States and conformations

All results from a given calculation for C₂H₆ (Ethane)