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	hartrees
Energy at 0K	-79.730023
Energy at 298.15K	-79.735933
HF Energy	-79.626657
Nuclear repulsion energy	42.066465

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	3052	3052	0.00	356.60	0.00	0.01
2	A_1g	1413	1413	0.00	0.05	0.10	0.18
3	A_1g	1017	1017	0.00	13.88	0.18	0.30
4	A_1u	312	312	0.00	0.00	0.00	0.00
5	A_2u	3051	3051	61.29	0.00	0.00	0.00
6	A_2u	1387	1387	0.69	0.00	0.00	0.00
7	E_g	3113	3113	0.00	123.94	0.75	0.86
7	E_g	3113	3113	0.00	124.07	0.75	0.86
8	E_g	1490	1490	0.00	8.92	0.75	0.86
8	E_g	1490	1490	0.00	8.92	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	3136	3136	67.24	0.00	0.00	0.00
10	E_u	3136	3136	67.24	0.00	0.00	0.00
11	E_u	1491	1491	8.20	0.00	0.00	0.00
11	E_u	1491	1491	8.20	0.00	0.00	0.00
12	E_u	818	818	3.07	0.00	0.00	0.00
12	E_u	818	818	3.07	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	1.024	1.163
H4	-0.887	-0.512	1.163
H5	0.887	-0.512	1.163
H6	0.000	-1.024	-1.163
H7	-0.887	0.512	-1.163
H8	0.887	0.512	-1.163

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5308	1.0983	1.0983	1.0983	2.1836	2.1836	2.1836
C2	1.5308		2.1836	2.1836	2.1836	1.0983	1.0983	1.0983
H3	1.0983	2.1836		1.7730	1.7730	3.0992	2.5420	2.5420
H4	1.0983	2.1836	1.7730		1.7731	2.5420	2.5420	3.0992
H5	1.0983	2.1836	1.7730	1.7731		2.5420	3.0992	2.5420
H6	2.1836	1.0983	3.0992	2.5420	2.5420		1.7730	1.7730
H7	2.1836	1.0983	2.5420	2.5420	3.0992	1.7730		1.7731
H8	2.1836	1.0983	2.5420	3.0992	2.5420	1.7730	1.7731

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/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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Number	Element	Mulliken
1	C	1.018
2	C	1.018
3	H	-0.339
4	H	-0.339
5	H	-0.339
6	H	-0.339
7	H	-0.339
8	H	-0.339

<r²>	31.058
(<r²>)^1/2	5.573

All results from a given calculation for C2H6 (Ethane)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₆ (Ethane)