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	hartrees
Energy at 0K	-836.884400
Energy at 298.15K
HF Energy	-836.884400
Nuclear repulsion energy	141.119130

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	222	222	5.48	4.19	0.38	0.55
2	A	293	293	8.56	1.51	0.18	0.31
3	A	646	646	3.17	16.80	0.14	0.24
4	A	900	900	3.91	9.03	0.08	0.16
5	A	1197	1197	0.32	3.52	0.74	0.85
6	A	1428	1428	1.55	8.85	0.62	0.76
7	A	2721	2721	0.03	143.67	0.07	0.12
8	A	3100	3100	6.49	101.11	0.06	0.12
9	B	239	239	35.60	0.13	0.75	0.86
10	B	708	708	1.29	0.50	0.75	0.86
11	B	775	775	26.33	5.78	0.75	0.86
12	B	1001	1001	14.69	1.15	0.75	0.86
13	B	1249	1249	25.19	0.08	0.75	0.86
14	B	2720	2720	0.33	51.81	0.75	0.86
15	B	3166	3166	1.38	53.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.782
S2	0.000	1.549	-0.180
S3	0.000	-1.549	-0.180
H4	0.885	-0.052	1.425
H5	-0.885	0.052	1.425
H6	1.124	1.292	-0.887
H7	-1.124	-1.292	-0.887

	C1	S2	S3	H4	H5	H6	H7
C1		1.8231	1.8231	1.0955	1.0955	2.3909	2.3909
S2	1.8231		3.0976	2.4337	2.3663	1.3523	3.1360
S3	1.8231	3.0976		2.3663	2.4337	3.1360	1.3523
H4	1.0955	2.4337	2.3663		1.7738	2.6846	3.3043
H5	1.0955	2.3663	2.4337	1.7738		3.3043	2.6846
H6	2.3909	1.3523	3.1360	2.6846	3.3043		3.4255
H7	2.3909	3.1360	1.3523	3.3043	2.6846	3.4255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.571	C1	S3	H7	96.571
S2	C1	S3	116.322	S2	C1	H4	110.498
S2	C1	H5	105.617	S3	C1	H4	105.617
S3	C1	H5	110.498	H4	C1	H5	108.104

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/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	0.341
2	S	0.120
3	S	0.120
4	H	-0.374
5	H	-0.374
6	H	0.083
7	H	0.083

	x	y	z	Total
	0.000	0.000	0.482	0.482
CHELPG
AIM
ESP

	x	y	z
x	7.405	0.356	0.000
y	0.356	10.564	0.000
z	0.000	0.000	7.874

<r²>	116.074
(<r²>)^1/2	10.774

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)