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	hartrees
Energy at 0K	-79.781115
Energy at 298.15K	-79.787047
HF Energy	-79.651920
Nuclear repulsion energy	42.364414

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	3059	2924	0.00	286.19	0.01	0.01
2	A_1g	1437	1374	0.00	0.70	0.74	0.85
3	A_1g	1012	967	0.00	11.70	0.22	0.36
4	A_1u	317	303	0.00	0.00	0.00	0.00
5	A_2u	3060	2924	56.66	0.00	0.01	0.01
6	A_2u	1422	1360	1.07	0.00	0.00	0.00
7	E_g	3108	2970	0.00	131.00	0.75	0.86
7	E_g	3108	2970	0.00	130.99	0.75	0.86
8	E_g	1522	1454	0.00	17.27	0.75	0.86
8	E_g	1522	1454	0.00	17.27	0.75	0.86
9	E_g	1235	1180	0.00	0.29	0.75	0.86
9	E_g	1235	1180	0.00	0.29	0.75	0.86
10	E_u	3132	2993	62.40	0.00	0.00	0.00
10	E_u	3132	2993	62.40	0.00	0.00	0.00
11	E_u	1524	1456	8.42	0.00	0.00	0.00
11	E_u	1524	1456	8.42	0.00	0.00	0.00
12	E_u	832	795	3.50	0.00	0.00	0.00
12	E_u	832	795	3.50	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.762
C2	0.000	0.000	-0.762
H3	0.000	1.014	1.157
H4	-0.878	-0.507	1.157
H5	0.878	-0.507	1.157
H6	0.000	-1.014	-1.157
H7	-0.878	0.507	-1.157
H8	0.878	0.507	-1.157

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5240	1.0882	1.0882	1.0882	2.1703	2.1703	2.1703
C2	1.5240		2.1703	2.1703	2.1703	1.0882	1.0882	1.0882
H3	1.0882	2.1703		1.7565	1.7565	3.0767	2.5261	2.5261
H4	1.0882	2.1703	1.7565		1.7565	2.5261	2.5261	3.0767
H5	1.0882	2.1703	1.7565	1.7565		2.5261	3.0767	2.5261
H6	2.1703	1.0882	3.0767	2.5261	2.5261		1.7565	1.7565
H7	2.1703	1.0882	2.5261	2.5261	3.0767	1.7565		1.7565
H8	2.1703	1.0882	2.5261	3.0767	2.5261	1.7565	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.272	C1	C2	H7	111.272
C1	C2	H8	111.272	C2	C1	H3	111.272
C2	C1	H4	111.272	C2	C1	H5	111.272
H3	C1	H4	107.612	H3	C1	H5	107.612
H4	C1	H5	107.612	H6	C2	H7	107.612
H6	C2	H8	107.612	H7	C2	H8	107.612

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)