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	hartrees
Energy at 0K	-79.250953
Energy at 298.15K	-79.256903
HF Energy	-79.188536
Nuclear repulsion energy	42.014651

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	3079	3079	0.00	177.08	0.02	0.03
2	A_1g	1482	1482	0.00	8.83	0.72	0.84
3	A_1g	977	977	0.00	8.79	0.29	0.44
4	A_1u	313	313	0.00	0.00	0.00	0.00
5	A_2u	3079	3079	43.49	0.00	0.02	0.03
6	A_2u	1491	1491	5.16	0.00	0.00	0.00
7	E_g	3129	3129	0.00	115.60	0.75	0.86
7	E_g	3129	3129	0.00	115.60	0.75	0.86
8	E_g	1594	1594	0.00	45.95	0.75	0.86
8	E_g	1594	1594	0.00	45.95	0.75	0.86
9	E_g	1278	1278	0.00	4.23	0.75	0.86
9	E_g	1278	1278	0.00	4.23	0.75	0.86
10	E_u	3154	3154	57.38	0.00	0.00	0.00
10	E_u	3154	3154	57.38	0.00	0.00	0.00
11	E_u	1595	1595	10.14	0.00	0.00	0.00
11	E_u	1595	1595	10.14	0.00	0.00	0.00
12	E_u	872	872	7.25	0.00	0.00	0.00
12	E_u	872	872	7.25	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	1.022	1.161
H4	-0.885	-0.511	1.161
H5	0.885	-0.511	1.161
H6	0.000	-1.022	-1.161
H7	-0.885	0.511	-1.161
H8	0.885	0.511	-1.161

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5456	1.0935	1.0935	1.0935	2.1873	2.1873	2.1873
C2	1.5456		2.1873	2.1873	2.1873	1.0935	1.0935	1.0935
H3	1.0935	2.1873		1.7706	1.7706	3.0938	2.5370	2.5370
H4	1.0935	2.1873	1.7706		1.7706	2.5370	2.5370	3.0938
H5	1.0935	2.1873	1.7706	1.7706		2.5370	3.0938	2.5370
H6	2.1873	1.0935	3.0938	2.5370	2.5370		1.7706	1.7706
H7	2.1873	1.0935	2.5370	2.5370	3.0938	1.7706		1.7706
H8	2.1873	1.0935	2.5370	3.0938	2.5370	1.7706	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.793	C1	C2	H7	110.793
C1	C2	H8	110.793	C2	C1	H3	110.793
C2	C1	H4	110.793	C2	C1	H5	110.793
H3	C1	H4	108.118	H3	C1	H5	108.118
H4	C1	H5	108.118	H6	C2	H7	108.118
H6	C2	H8	108.118	H7	C2	H8	108.118

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B2PLYP/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	-0.559
2	C	-0.559
3	H	0.186
4	H	0.186
5	H	0.186
6	H	0.186
7	H	0.186
8	H	0.186

<r²>	30.927
(<r²>)^1/2	5.561

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₂H₆ (Ethane)