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	hartrees
Energy at 0K	-836.828569
Energy at 298.15K
HF Energy	-836.828569
Nuclear repulsion energy	141.336163

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	240	228	8.20	10.83	0.62	0.77
2	A	303	287	19.29	7.08	0.62	0.77
3	A	652	618	3.92	15.97	0.20	0.33
4	A	927	879	4.91	10.79	0.54	0.70
5	A	1241	1177	1.19	22.96	0.68	0.81
6	A	1494	1417	3.22	17.42	0.75	0.86
7	A	2748	2606	4.92	121.31	0.17	0.29
8	A	3125	2964	8.00	91.98	0.12	0.21
9	B	255	242	47.73	1.11	0.75	0.86
10	B	730	693	1.76	1.65	0.75	0.86
11	B	779	739	27.81	11.05	0.75	0.86
12	B	1037	983	30.41	7.51	0.75	0.86
13	B	1308	1240	23.18	3.00	0.75	0.86
14	B	2747	2606	12.50	101.76	0.75	0.86
15	B	3187	3022	0.88	68.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
S2	0.000	1.549	-0.180
S3	0.000	-1.549	-0.180
H4	0.880	-0.053	1.422
H5	-0.880	0.053	1.422
H6	1.116	1.292	-0.883
H7	-1.116	-1.292	-0.883

	C1	S2	S3	H4	H5	H6	H7
C1		1.8208	1.8208	1.0917	1.0917	2.3816	2.3816
S2	1.8208		3.0978	2.4301	2.3612	1.3436	3.1325
S3	1.8208	3.0978		2.3612	2.4301	3.1325	1.3436
H4	1.0917	2.4301	2.3612		1.7625	2.6791	3.2907
H5	1.0917	2.3612	2.4301	1.7625		3.2907	2.6791
H6	2.3816	1.3436	3.1325	2.6791	3.2907		3.4150
H7	2.3816	3.1325	1.3436	3.2907	2.6791	3.4150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.471	C1	S3	H7	96.471
S2	C1	S3	116.568	S2	C1	H4	110.598
S2	C1	H5	105.591	S3	C1	H4	105.591
S3	C1	H5	110.598	H4	C1	H5	107.654

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/6-31G*

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	S	-0.059
3	S	-0.059
4	H	0.237
5	H	0.237
6	H	0.123
7	H	0.123

	x	y	z	Total
	0.000	0.000	0.430	0.430
CHELPG
AIM
ESP

	x	y	z
x	5.252	0.116	0.000
y	0.116	7.744	0.000
z	0.000	0.000	5.383

<r²>	115.836
(<r²>)^1/2	10.763

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)