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	hartrees
Energy at 0K	-836.908701
Energy at 298.15K
HF Energy	-836.908701
Nuclear repulsion energy	139.188218

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	200	200	4.73	6.99	0.38	0.55
2	A	273	273	6.26	1.60	0.15	0.26
3	A	588	588	1.80	16.55	0.14	0.25
4	A	863	863	2.93	11.36	0.08	0.15
5	A	1164	1164	0.73	3.60	0.73	0.85
6	A	1409	1409	0.80	11.05	0.57	0.73
7	A	2580	2580	0.26	160.53	0.08	0.14
8	A	3009	3009	6.12	110.15	0.07	0.13
9	B	237	237	31.19	0.34	0.75	0.86
10	B	657	657	44.83	3.05	0.75	0.86
11	B	686	686	3.87	2.39	0.75	0.86
12	B	972	972	14.00	1.33	0.75	0.86
13	B	1213	1213	30.13	0.14	0.75	0.86
14	B	2579	2579	1.62	53.27	0.75	0.86
15	B	3060	3060	1.67	60.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.580	-0.181
S3	0.000	-1.580	-0.181
H4	0.885	-0.056	1.415
H5	-0.885	0.056	1.415
H6	1.162	1.361	-0.843
H7	-1.162	-1.361	-0.843

	C1	S2	S3	H4	H5	H6	H7
C1		1.8485	1.8485	1.0922	1.0922	2.4145	2.4145
S2	1.8485		3.1609	2.4513	2.3780	1.3555	3.2314
S3	1.8485	3.1609		2.3780	2.4513	3.2314	1.3555
H4	1.0922	2.4513	2.3780		1.7740	2.6801	3.3157
H5	1.0922	2.3780	2.4513	1.7740		3.3157	2.6801
H6	2.4145	1.3555	3.2314	2.6801	3.3157		3.5798
H7	2.4145	3.2314	1.3555	3.3157	2.6801	3.5798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.596	C1	S3	H7	96.596
S2	C1	S3	117.518	S2	C1	H4	110.272
S2	C1	H5	104.996	S3	C1	H4	104.996
S3	C1	H5	110.272	H4	C1	H5	108.608

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: BLYP/daug-cc-pVTZ

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	0.275
2	S	-0.563
3	S	-0.563
4	H	0.253
5	H	0.253
6	H	0.172
7	H	0.172

	x	y	z	Total
	0.000	0.000	0.532	0.532
CHELPG
AIM
ESP

	x	y	z
x	7.840	0.483	0.000
y	0.483	11.808	0.000
z	0.000	0.000	8.334

<r²>	119.839
(<r²>)^1/2	10.947

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)