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	hartrees
Energy at 0K	-836.747373
Energy at 298.15K
HF Energy	-836.747373
Nuclear repulsion energy	134.993971

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	215	213	10.21	23.96	0.60	0.75
2	A	270	268	25.03	14.49	0.65	0.79
3	A	559	554	5.22	20.21	0.19	0.31
4	A	832	826	4.06	18.23	0.53	0.69
5	A	1168	1159	2.12	26.17	0.70	0.83
6	A	1446	1435	1.79	20.56	0.75	0.86
7	A	2409	2391	14.75	147.82	0.19	0.32
8	A	3059	3036	9.40	98.46	0.10	0.19
9	B	232	230	55.75	4.68	0.75	0.86
10	B	621	616	73.30	8.87	0.75	0.86
11	B	688	683	0.05	5.41	0.75	0.86
12	B	957	950	24.48	12.11	0.75	0.86
13	B	1236	1227	31.80	4.28	0.75	0.86
14	B	2410	2391	61.09	110.08	0.75	0.86
15	B	3138	3114	1.59	66.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.815
S2	0.000	1.631	-0.189
S3	0.000	-1.631	-0.189
H4	0.897	-0.058	1.443
H5	-0.897	0.058	1.443
H6	1.196	1.396	-0.864
H7	-1.196	-1.396	-0.864

	C1	S2	S3	H4	H5	H6	H7
C1		1.9153	1.9153	1.0960	1.0960	2.4896	2.4896
S2	1.9153		3.2619	2.5137	2.4376	1.3930	3.3239
S3	1.9153	3.2619		2.4376	2.5137	3.3239	1.3930
H4	1.0960	2.5137	2.4376		1.7969	2.7429	3.3897
H5	1.0960	2.4376	2.5137	1.7969		3.3897	2.7429
H6	2.4896	1.3930	3.3239	2.7429	3.3897		3.6766
H7	2.4896	3.3239	1.3930	3.3897	2.7429	3.6766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.337	C1	S3	H7	96.337
S2	C1	S3	116.759	S2	C1	H4	110.191
S2	C1	H5	104.796	S3	C1	H4	104.796
S3	C1	H5	110.191	H4	C1	H5	110.122

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: BLYP/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	-0.608
2	S	0.034
3	S	0.034
4	H	0.205
5	H	0.205
6	H	0.065
7	H	0.065

	x	y	z	Total
	0.000	0.000	0.532	0.532
CHELPG
AIM
ESP

	x	y	z
x	5.446	0.140	0.000
y	0.140	8.859	0.000
z	0.000	0.000	5.217

<r²>	126.189
(<r²>)^1/2	11.233

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)