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	hartrees
Energy at 0K	-836.880362
Energy at 298.15K
HF Energy	-836.880362
Nuclear repulsion energy	140.248795

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	223	6.34	11.81	0.59	0.75
2	A	298	285	18.87	7.97	0.63	0.77
3	A	627	601	3.58	15.41	0.19	0.33
4	A	910	872	4.16	10.98	0.49	0.66
5	A	1226	1175	1.68	22.74	0.68	0.81
6	A	1483	1421	1.81	17.72	0.75	0.85
7	A	2682	2570	5.96	120.55	0.17	0.29
8	A	3102	2972	9.63	92.91	0.12	0.21
9	B	256	246	45.13	1.19	0.75	0.86
10	B	718	688	9.12	0.17	0.75	0.86
11	B	735	705	29.67	11.56	0.75	0.86
12	B	1022	979	28.76	7.94	0.75	0.86
13	B	1289	1235	30.60	3.78	0.75	0.86
14	B	2682	2569	16.50	99.57	0.75	0.86
15	B	3160	3027	1.64	68.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.778
S2	0.000	1.565	-0.180
S3	0.000	-1.565	-0.180
H4	0.881	-0.057	1.421
H5	-0.881	0.057	1.421
H6	1.126	1.317	-0.881
H7	-1.126	-1.317	-0.881

	C1	S2	S3	H4	H5	H6	H7
C1		1.8346	1.8346	1.0920	1.0920	2.3990	2.3990
S2	1.8346		3.1301	2.4428	2.3689	1.3501	3.1729
S3	1.8346	3.1301		2.3689	2.4428	3.1729	1.3501
H4	1.0920	2.4428	2.3689		1.7651	2.6920	3.3039
H5	1.0920	2.3689	2.4428	1.7651		3.3039	2.6920
H6	2.3990	1.3501	3.1729	2.6920	3.3039		3.4659
H7	2.3990	3.1729	1.3501	3.3039	2.6920	3.4659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.567	C1	S3	H7	96.567
S2	C1	S3	117.101	S2	C1	H4	110.588
S2	C1	H5	105.241	S3	C1	H4	105.241
S3	C1	H5	110.588	H4	C1	H5	107.839

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYPultrafine/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	-0.544
2	S	-0.055
3	S	-0.055
4	H	0.216
5	H	0.216
6	H	0.112
7	H	0.112

	x	y	z	Total
	0.000	0.000	0.436	0.436
CHELPG
AIM
ESP

	x	y	z
x	5.282	0.139	0.000
y	0.139	8.060	0.000
z	0.000	0.000	5.396

<r²>	117.680
(<r²>)^1/2	10.848

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)