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	hartrees
Energy at 0K	-836.909934
Energy at 298.15K
HF Energy	-836.909934
Nuclear repulsion energy	141.756388

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	232	221	5.18	10.24	0.59	0.75
2	A	306	290	20.86	7.37	0.66	0.79
3	A	651	618	3.80	14.23	0.20	0.34
4	A	917	871	4.86	10.58	0.50	0.66
5	A	1232	1170	1.44	22.74	0.67	0.80
6	A	1483	1408	2.88	17.25	0.74	0.85
7	A	2735	2596	4.22	117.73	0.16	0.28
8	A	3129	2970	7.74	94.36	0.11	0.20
9	B	259	246	47.65	0.98	0.75	0.86
10	B	722	685	1.55	1.83	0.75	0.86
11	B	775	736	31.87	9.15	0.75	0.86
12	B	1025	973	30.87	7.47	0.75	0.86
13	B	1293	1228	25.51	4.14	0.75	0.86
14	B	2734	2596	10.92	98.47	0.75	0.86
15	B	3189	3028	0.92	69.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
S2	0.000	1.544	-0.179
S3	0.000	-1.544	-0.179
H4	0.877	-0.056	1.418
H5	-0.877	0.056	1.418
H6	1.113	1.281	-0.882
H7	-1.113	-1.281	-0.882

	C1	S2	S3	H4	H5	H6	H7
C1		1.8143	1.8143	1.0901	1.0901	2.3707	2.3707
S2	1.8143		3.0890	2.4251	2.3524	1.3432	3.1169
S3	1.8143	3.0890		2.3524	2.4251	3.1169	1.3432
H4	1.0901	2.4251	2.3524		1.7581	2.6707	3.2790
H5	1.0901	2.3524	2.4251	1.7581		3.2790	2.6707
H6	2.3707	1.3432	3.1169	2.6707	3.2790		3.3939
H7	2.3707	3.1169	1.3432	3.2790	2.6707	3.3939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.172	C1	S3	H7	96.172
S2	C1	S3	116.698	S2	C1	H4	110.742
S2	C1	H5	105.452	S3	C1	H4	105.452
S3	C1	H5	110.742	H4	C1	H5	107.500

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B1B95/6-31G*

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	-0.612
2	S	-0.054
3	S	-0.054
4	H	0.237
5	H	0.237
6	H	0.124
7	H	0.124

	x	y	z	Total
	0.000	0.000	0.422	0.422
CHELPG
AIM
ESP

	x	y	z
x	5.225	0.120	0.000
y	0.120	7.845	0.000
z	0.000	0.000	5.381

<r²>	115.182
(<r²>)^1/2	10.732

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)