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	hartrees
Energy at 0K	-871.710428
Energy at 298.15K	-871.716460
Nuclear repulsion energy	197.982474

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2991	0.00
2	A_g	2486	2389	0.00
3	A_g	1531	1472	0.00
4	A_g	1342	1290	0.00
5	A_g	1099	1057	0.00
6	A_g	864	831	0.00
7	A_g	706	679	0.00
8	A_g	275	264	0.00
9	A_u	3199	3075	5.19
10	A_u	1162	1117	2.18
11	A_u	795	764	7.55
12	A_u	126	122	33.12
13	A_u	88	84	50.56
14	B_g	3173	3050	0.00
15	B_g	1345	1292	0.00
16	B_g	956	919	0.00
17	B_g	129	124	0.00
18	B_u	3122	3001	10.78
19	B_u	2487	2390	59.59
20	B_u	1530	1471	13.60
21	B_u	1277	1227	45.18
22	B_u	869	836	8.13
23	B_u	672	646	16.85
24	B_u	199	192	11.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
S3	1.823	-1.316	0.000
S4	-1.823	1.316	0.000
H5	1.565	-2.666	0.000
H6	-1.565	2.666	0.000
H7	-0.482	-1.151	0.898
H8	-0.482	-1.151	-0.898
H9	0.482	1.151	0.898
H10	0.482	1.151	-0.898

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5200	2.7624	1.9056	3.7659	2.4655	2.1656	2.1656	1.0918	1.0918
C2	1.5200		1.9056	2.7624	2.4655	3.7659	1.0918	1.0918	2.1656	2.1656
S3	2.7624	1.9056		4.4959	1.3743	5.2272	2.4791	2.4791	2.9475	2.9475
S4	1.9056	2.7624	4.4959		5.2272	1.3743	2.9475	2.9475	2.4791	2.4791
H5	3.7659	2.4655	1.3743	5.2272		6.1815	2.7000	2.7000	4.0672	4.0672
H6	2.4655	3.7659	5.2272	1.3743	6.1815		4.0672	4.0672	2.7000	2.7000
H7	2.1656	1.0918	2.4791	2.9475	2.7000	4.0672		1.7969	2.4950	3.0747
H8	2.1656	1.0918	2.4791	2.9475	2.7000	4.0672	1.7969		3.0747	2.4950
H9	1.0918	2.1656	2.9475	2.4791	4.0672	2.7000	2.4950	3.0747		1.7969
H10	1.0918	2.1656	2.9475	2.4791	4.0672	2.7000	3.0747	2.4950	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	106.954	C1	C2	H7	110.965
C1	C2	H8	110.965	C1	S4	H6	96.124
C2	C1	S4	106.954	C2	C1	H9	110.965
C2	C1	H10	110.965	C2	S3	H5	96.124
S3	C2	H7	108.535	S3	C2	H8	108.535
S4	C1	H9	108.535	S4	C1	H10	108.535
H7	C2	H8	110.750	H9	C1	H10	110.750

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)

using model chemistry: B3PW91/3-21G

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	-0.662
2	C	-0.662
3	S	0.017
4	S	0.017
5	H	0.096
6	H	0.096
7	H	0.275
8	H	0.275
9	H	0.275
10	H	0.275

<r²>	223.201
(<r²>)^1/2	14.940

All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)