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	hartrees
Energy at 0K	-79.405623
Energy at 298.15K	-79.411543
HF Energy	-79.405623
Nuclear repulsion energy	41.923951

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	3044	2939	0.00	193.11	0.01	0.02
2	A_1g	1459	1409	0.00	9.18	0.71	0.83
3	A_1g	971	937	0.00	8.40	0.28	0.44
4	A_1u	304	294	0.00	0.00	0.00	0.00
5	A_2u	3043	2938	52.77	0.00	0.00	0.00
6	A_2u	1467	1416	4.47	0.00	0.00	0.00
7	E_g	3091	2985	0.00	125.59	0.75	0.86
7	E_g	3091	2985	0.00	125.58	0.75	0.86
8	E_g	1575	1521	0.00	46.60	0.75	0.86
8	E_g	1575	1521	0.00	46.60	0.75	0.86
9	E_g	1255	1212	0.00	3.83	0.75	0.86
9	E_g	1255	1212	0.00	3.83	0.75	0.86
10	E_u	3120	3013	67.72	0.00	0.00	0.00
10	E_u	3120	3013	67.73	0.00	0.00	0.00
11	E_u	1576	1522	10.49	0.00	0.00	0.00
11	E_u	1576	1522	10.49	0.00	0.00	0.00
12	E_u	853	824	8.00	0.00	0.00	0.00
12	E_u	853	824	8.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.773
C2	0.000	0.000	-0.773
H3	0.000	1.026	1.163
H4	-0.888	-0.513	1.163
H5	0.888	-0.513	1.163
H6	0.000	-1.026	-1.163
H7	-0.888	0.513	-1.163
H8	0.888	0.513	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5469	1.0971	1.0971	1.0971	2.1909	2.1909	2.1909
C2	1.5469		2.1909	2.1909	2.1909	1.0971	1.0971	1.0971
H3	1.0971	2.1909		1.7767	1.7767	3.1007	2.5413	2.5413
H4	1.0971	2.1909	1.7767		1.7767	2.5413	2.5413	3.1007
H5	1.0971	2.1909	1.7767	1.7767		2.5413	3.1007	2.5413
H6	2.1909	1.0971	3.1007	2.5413	2.5413		1.7767	1.7767
H7	2.1909	1.0971	2.5413	2.5413	3.1007	1.7767		1.7767
H8	2.1909	1.0971	2.5413	3.1007	2.5413	1.7767	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.773	C1	C2	H7	110.773
C1	C2	H8	110.773	C2	C1	H3	110.773
C2	C1	H4	110.773	C2	C1	H5	110.773
H3	C1	H4	108.139	H3	C1	H5	108.139
H4	C1	H5	108.139	H6	C2	H7	108.139
H6	C2	H8	108.139	H7	C2	H8	108.139

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: TPSSh/3-21G*

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	-0.601
2	C	-0.601
3	H	0.200
4	H	0.200
5	H	0.200
6	H	0.200
7	H	0.200
8	H	0.200

<r²>	30.908
(<r²>)^1/2	5.560

All results from a given calculation for C2H6 (Ethane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)