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	hartrees
Energy at 0K	-79.731856
Energy at 298.15K	-79.737768
HF Energy	-79.626669
Nuclear repulsion energy	42.077381

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	3054	3054	0.00	356.26	0.00	0.01
2	A_1g	1414	1414	0.00	0.05	0.10	0.18
3	A_1g	1018	1018	0.00	13.84	0.18	0.30
4	A_1u	312	312	0.00	0.00	0.00	0.00
5	A_2u	3053	3053	61.17	0.00	0.00	0.00
6	A_2u	1387	1387	0.71	0.00	0.00	0.00
7	E_g	3115	3115	0.00	123.76	0.75	0.86
7	E_g	3115	3115	0.00	123.90	0.75	0.86
8	E_g	1491	1491	0.00	8.90	0.75	0.86
8	E_g	1490	1490	0.00	8.91	0.75	0.86
9	E_g	1214	1214	0.00	0.07	0.75	0.86
9	E_g	1214	1214	0.00	0.07	0.75	0.86
10	E_u	3137	3137	66.99	0.00	0.00	0.00
10	E_u	3137	3137	66.99	0.00	0.00	0.00
11	E_u	1492	1492	8.24	0.00	0.00	0.00
11	E_u	1492	1492	8.24	0.00	0.00	0.00
12	E_u	818	818	3.09	0.00	0.00	0.00
12	E_u	818	818	3.09	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.765
C2	0.000	0.000	-0.765
H3	0.000	1.023	1.163
H4	-0.886	-0.512	1.163
H5	0.886	-0.512	1.163
H6	0.000	-1.023	-1.163
H7	-0.886	0.512	-1.163
H8	0.886	0.512	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5304	1.0980	1.0980	1.0980	2.1830	2.1830	2.1830
C2	1.5304		2.1830	2.1830	2.1830	1.0980	1.0980	1.0980
H3	1.0980	2.1830		1.7726	1.7726	3.0984	2.5413	2.5413
H4	1.0980	2.1830	1.7726		1.7726	2.5413	2.5413	3.0984
H5	1.0980	2.1830	1.7726	1.7726		2.5413	3.0984	2.5413
H6	2.1830	1.0980	3.0984	2.5413	2.5413		1.7726	1.7726
H7	2.1830	1.0980	2.5413	2.5413	3.0984	1.7726		1.7726
H8	2.1830	1.0980	2.5413	3.0984	2.5413	1.7726	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.244	C1	C2	H7	111.244
C1	C2	H8	111.244	C2	C1	H3	111.244
C2	C1	H4	111.244	C2	C1	H5	111.244
H3	C1	H4	107.641	H3	C1	H5	107.641
H4	C1	H5	107.641	H6	C2	H7	107.641
H6	C2	H8	107.641	H7	C2	H8	107.641

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)