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	hartrees
Energy at 0K	-79.866249
Energy at 298.15K	-79.872138
HF Energy	-79.866249
Nuclear repulsion energy	42.222374

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	3023	3023	0.00	358.38	0.00	0.01
2	A_1g	1425	1425	0.00	0.01	0.06	0.11
3	A_1g	996	996	0.00	12.57	0.18	0.31
4	A_1u	303	303	0.00	0.00	0.00	0.00
5	A_2u	3023	3023	63.66	0.00	0.00	0.00
6	A_2u	1413	1413	0.24	0.00	0.00	0.00
7	E_g	3070	3070	0.00	129.11	0.75	0.86
7	E_g	3070	3070	0.00	129.20	0.75	0.86
8	E_g	1512	1512	0.00	8.93	0.75	0.86
8	E_g	1512	1512	0.00	9.00	0.75	0.86
9	E_g	1225	1225	0.00	0.09	0.75	0.86
9	E_g	1225	1225	0.00	0.09	0.75	0.86
10	E_u	3096	3096	70.61	0.00	0.00	0.00
10	E_u	3096	3096	70.61	0.00	0.00	0.00
11	E_u	1515	1515	7.44	0.00	0.00	0.00
11	E_u	1515	1515	7.44	0.00	0.00	0.00
12	E_u	816	816	3.11	0.00	0.00	0.00
12	E_u	816	816	3.11	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.764
C2	0.000	0.000	-0.764
H3	0.000	1.018	1.160
H4	-0.882	-0.509	1.160
H5	0.882	-0.509	1.160
H6	0.000	-1.018	-1.160
H7	-0.882	0.509	-1.160
H8	0.882	0.509	-1.160

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5280	1.0926	1.0926	1.0926	2.1769	2.1769	2.1769
C2	1.5280		2.1769	2.1769	2.1769	1.0926	1.0926	1.0926
H3	1.0926	2.1769		1.7637	1.7637	3.0871	2.5338	2.5338
H4	1.0926	2.1769	1.7637		1.7637	2.5338	2.5338	3.0871
H5	1.0926	2.1769	1.7637	1.7637		2.5338	3.0871	2.5338
H6	2.1769	1.0926	3.0871	2.5338	2.5338		1.7637	1.7637
H7	2.1769	1.0926	2.5338	2.5338	3.0871	1.7637		1.7637
H8	2.1769	1.0926	2.5338	3.0871	2.5338	1.7637	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.254	C1	C2	H7	111.254
C1	C2	H8	111.254	C2	C1	H3	111.254
C2	C1	H4	111.254	C2	C1	H5	111.254
H3	C1	H4	107.631	H3	C1	H5	107.631
H4	C1	H5	107.631	H6	C2	H7	107.631
H6	C2	H8	107.631	H7	C2	H8	107.631

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: TPSSh/daug-cc-pVTZ

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	-0.333
2	C	-0.333
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>	30.746
(<r²>)^1/2	5.545

All results from a given calculation for C2H6 (Ethane)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)