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	hartrees
Energy at 0K	-832.958882
Energy at 298.15K
HF Energy	-832.958882
Nuclear repulsion energy	140.537282

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	234	226	5.87	15.46	0.60	0.75
2	A	298	288	21.32	11.46	0.68	0.81
3	A	617	596	3.46	16.61	0.19	0.32
4	A	921	890	5.22	13.04	0.57	0.72
5	A	1244	1201	1.68	26.48	0.70	0.82
6	A	1516	1464	4.66	20.96	0.74	0.85
7	A	2691	2598	4.11	111.03	0.17	0.29
8	A	3084	2978	8.62	91.94	0.11	0.20
9	B	262	253	50.15	2.49	0.75	0.86
10	B	701	677	39.64	5.60	0.75	0.86
11	B	732	707	0.91	5.84	0.75	0.86
12	B	1033	998	27.50	8.19	0.75	0.86
13	B	1294	1250	16.92	4.73	0.75	0.86
14	B	2690	2597	9.54	85.93	0.75	0.86
15	B	3139	3031	0.80	68.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.794
S2	0.000	1.555	-0.184
S3	0.000	-1.555	-0.184
H4	0.885	-0.052	1.434
H5	-0.885	0.052	1.434
H6	1.119	1.278	-0.879
H7	-1.119	-1.278	-0.879

	C1	S2	S3	H4	H5	H6	H7
C1		1.8369	1.8369	1.0938	1.0938	2.3842	2.3842
S2	1.8369		3.1105	2.4462	2.3795	1.3464	3.1247
S3	1.8369	3.1105		2.3795	2.4462	3.1247	1.3464
H4	1.0938	2.4462	2.3795		1.7732	2.6787	3.2974
H5	1.0938	2.3795	2.4462	1.7732		3.2974	2.6787
H6	2.3842	1.3464	3.1247	2.6787	3.2974		3.3976
H7	2.3842	3.1247	1.3464	3.2974	2.6787	3.3976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.770	C1	S3	H7	95.770
S2	C1	S3	115.699	S2	C1	H4	110.594
S2	C1	H5	105.756	S3	C1	H4	105.756
S3	C1	H5	110.594	H4	C1	H5	108.305

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: TPSSh/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	-0.746
2	S	-0.049
3	S	-0.049
4	H	0.272
5	H	0.272
6	H	0.150
7	H	0.150

	x	y	z	Total
	0.000	0.000	0.428	0.428
CHELPG
AIM
ESP

	x	y	z
x	5.010	0.026	0.000
y	0.026	7.653	0.000
z	0.000	0.000	5.063

<r²>	116.841
(<r²>)^1/2	10.809

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)