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	hartrees
Energy at 0K	-78.720821
Energy at 298.15K	-78.726684
HF Energy	-78.684595
Nuclear repulsion energy	41.820660

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	3354	3354	0.00	73.46	0.02	0.04
2	A_1g	1623	1623	0.00	7.93	0.74	0.85
3	A_1g	1109	1109	0.00	7.99	0.37	0.54
4	A_1u	300	300	0.00	0.00	0.00	0.00
5	A_2u	3358	3358	6.20	0.00	0.00	0.00
6	A_2u	1593	1593	0.03	0.00	0.00	0.00
7	E_g	3521	3521	0.00	50.66	0.75	0.86
7	E_g	3521	3521	0.00	50.66	0.75	0.86
8	E_g	1712	1712	0.00	31.87	0.75	0.86
8	E_g	1712	1712	0.00	31.87	0.75	0.86
9	E_g	1356	1356	0.00	5.47	0.75	0.86
9	E_g	1356	1356	0.00	5.47	0.75	0.86
10	E_u	3536	3536	5.37	0.00	0.00	0.00
10	E_u	3536	3536	5.37	0.00	0.00	0.00
11	E_u	1728	1728	4.03	0.00	0.00	0.00
11	E_u	1728	1728	4.03	0.00	0.00	0.00
12	E_u	914	914	5.24	0.00	0.00	0.00
12	E_u	914	914	5.24	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.775
C2	0.000	0.000	-0.775
H3	0.000	1.029	1.165
H4	-0.891	-0.514	1.165
H5	0.891	-0.514	1.165
H6	0.000	-1.029	-1.165
H7	-0.891	0.514	-1.165
H8	0.891	0.514	-1.165

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5509	1.0998	1.0998	1.0998	2.1960	2.1960	2.1960
C2	1.5509		2.1960	2.1960	2.1960	1.0998	1.0998	1.0998
H3	1.0998	2.1960		1.7815	1.7815	3.1078	2.5465	2.5465
H4	1.0998	2.1960	1.7815		1.7815	2.5465	2.5465	3.1078
H5	1.0998	2.1960	1.7815	1.7815		2.5465	3.1078	2.5465
H6	2.1960	1.0998	3.1078	2.5465	2.5465		1.7815	1.7815
H7	2.1960	1.0998	2.5465	2.5465	3.1078	1.7815		1.7815
H8	2.1960	1.0998	2.5465	3.1078	2.5465	1.7815	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.733	C1	C2	H7	110.733
C1	C2	H8	110.733	C2	C1	H3	110.733
C2	C1	H4	110.733	C2	C1	H5	110.733
H3	C1	H4	108.181	H3	C1	H5	108.181
H4	C1	H5	108.181	H6	C2	H7	108.181
H6	C2	H8	108.181	H7	C2	H8	108.181

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP/STO-3G

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	-0.197
2	C	-0.197
3	H	0.066
4	H	0.066
5	H	0.066
6	H	0.066
7	H	0.066
8	H	0.066

<r²>	30.457
(<r²>)^1/2	5.519

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₂H₆ (Ethane)