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	hartrees
Energy at 0K	-79.235900
Energy at 298.15K	-79.241926
HF Energy	-79.235900
Nuclear repulsion energy	42.267698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3177	2911	0.00
2	A_1g	1541	1412	0.00
3	A_1g	1060	972	0.00
4	A_1u	339	311	0.00
5	A_2u	3167	2902	75.53
6	A_2u	1503	1377	0.02
7	E_g	3230	2959	0.00
7	E_g	3230	2959	0.00
8	E_g	1597	1463	0.00
8	E_g	1597	1463	0.00
9	E_g	1314	1204	0.00
9	E_g	1314	1204	0.00
10	E_u	3255	2982	92.62
10	E_u	3255	2982	92.62
11	E_u	1600	1466	7.24
11	E_u	1600	1466	7.24
12	E_u	878	805	2.82
12	E_u	878	805	2.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.763
C2	0.000	0.000	-0.763
H3	0.000	1.018	1.158
H4	-0.882	-0.509	1.158
H5	0.882	-0.509	1.158
H6	0.000	-1.018	-1.158
H7	-0.882	0.509	-1.158
H8	0.882	0.509	-1.158

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5251	1.0922	1.0922	1.0922	2.1739	2.1739	2.1739
C2	1.5251		2.1739	2.1739	2.1739	1.0922	1.0922	1.0922
H3	1.0922	2.1739		1.7632	1.7632	3.0840	2.5303	2.5303
H4	1.0922	2.1739	1.7632		1.7632	2.5303	2.5303	3.0840
H5	1.0922	2.1739	1.7632	1.7632		2.5303	3.0840	2.5303
H6	2.1739	1.0922	3.0840	2.5303	2.5303		1.7632	1.7632
H7	2.1739	1.0922	2.5303	2.5303	3.0840	1.7632		1.7632
H8	2.1739	1.0922	2.5303	3.0840	2.5303	1.7632	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.243	C1	C2	H7	111.243
C1	C2	H8	111.243	C2	C1	H3	111.243
C2	C1	H4	111.243	C2	C1	H5	111.243
H3	C1	H4	107.643	H3	C1	H5	107.643
H4	C1	H5	107.643	H6	C2	H7	107.643
H6	C2	H8	107.643	H7	C2	H8	107.643

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: HF/cc-pCVDZ

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	-0.095
2	C	-0.095
3	H	0.032
4	H	0.032
5	H	0.032
6	H	0.032
7	H	0.032
8	H	0.032

<r²>	30.700
(<r²>)^1/2	5.541

All results from a given calculation for C2H6 (Ethane)

using model chemistry: HF/cc-pCVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)