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	hartrees
Energy at 0K	-836.487945
Energy at 298.15K
HF Energy	-836.487945
Nuclear repulsion energy	139.873644

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	213	211	5.14	17.95	0.66	0.80
2	A	291	289	12.93	13.08	0.63	0.78
3	A	611	607	2.24	9.69	0.16	0.28
4	A	861	856	3.31	9.61	0.39	0.56
5	A	1142	1135	0.91	15.83	0.66	0.79
6	A	1372	1364	1.15	14.35	0.75	0.85
7	A	2597	2582	1.31	146.14	0.11	0.19
8	A	3006	2989	8.88	119.60	0.07	0.13
9	B	257	256	43.90	3.47	0.75	0.86
10	B	679	675	2.95	1.46	0.75	0.86
11	B	716	712	39.82	5.38	0.75	0.86
12	B	955	950	15.24	5.61	0.75	0.86
13	B	1190	1183	28.55	3.08	0.75	0.86
14	B	2596	2581	2.99	87.42	0.75	0.86
15	B	3071	3053	1.38	77.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.567	-0.179
S3	0.000	-1.567	-0.179
H4	0.893	-0.063	1.428
H5	-0.893	0.063	1.428
H6	1.135	1.296	-0.893
H7	-1.135	-1.296	-0.893

	C1	S2	S3	H4	H5	H6	H7
C1		1.8355	1.8355	1.1076	1.1076	2.3989	2.3989
S2	1.8355		3.1340	2.4577	2.3756	1.3678	3.1613
S3	1.8355	3.1340		2.3756	2.4577	3.1613	1.3678
H4	1.1076	2.4577	2.3756		1.7913	2.7007	3.3198
H5	1.1076	2.3756	2.4577	1.7913		3.3198	2.7007
H6	2.3989	1.3678	3.1613	2.7007	3.3198		3.4454
H7	2.3989	3.1613	1.3678	3.3198	2.7007	3.4454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.884	C1	S3	H7	95.884
S2	C1	S3	117.234	S2	C1	H4	110.805
S2	C1	H5	104.927	S3	C1	H4	104.927
S3	C1	H5	110.805	H4	C1	H5	107.920

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.242
2	S	-0.082
3	S	-0.082
4	H	0.107
5	H	0.107
6	H	0.096
7	H	0.096

	x	y	z	Total
	0.000	0.000	0.336	0.336
CHELPG
AIM
ESP

	x	y	z
x	5.492	0.126	0.000
y	0.126	8.551	0.000
z	0.000	0.000	5.583

<r²>	117.597
(<r²>)^1/2	10.844

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)