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	hartrees
Energy at 0K	-836.977760
Energy at 298.15K
HF Energy	-836.977760
Nuclear repulsion energy	140.819435

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	210	203	4.87	5.14	0.38	0.56
2	A	285	276	7.21	1.50	0.17	0.29
3	A	624	603	2.28	15.80	0.14	0.25
4	A	896	867	3.33	9.43	0.08	0.15
5	A	1203	1164	0.56	3.36	0.73	0.84
6	A	1450	1403	1.26	9.54	0.60	0.75
7	A	2671	2584	0.05	149.13	0.07	0.14
8	A	3079	2979	5.60	106.13	0.07	0.12
9	B	239	231	32.22	0.23	0.75	0.86
10	B	705	682	5.54	0.30	0.75	0.86
11	B	727	704	29.18	5.76	0.75	0.86
12	B	1004	972	15.65	1.18	0.75	0.86
13	B	1256	1215	26.75	0.06	0.75	0.86
14	B	2670	2583	0.50	53.63	0.75	0.86
15	B	3132	3031	1.60	57.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
S2	0.000	1.558	-0.179
S3	0.000	-1.558	-0.179
H4	0.878	-0.054	1.411
H5	-0.878	0.054	1.411
H6	1.134	1.326	-0.864
H7	-1.134	-1.326	-0.864

	C1	S2	S3	H4	H5	H6	H7
C1		1.8270	1.8270	1.0865	1.0865	2.3934	2.3934
S2	1.8270		3.1165	2.4295	2.3590	1.3452	3.1736
S3	1.8270	3.1165		2.3590	2.4295	3.1736	1.3452
H4	1.0865	2.4295	2.3590		1.7603	2.6734	3.2933
H5	1.0865	2.3590	2.4295	1.7603		3.2933	2.6734
H6	2.3934	1.3452	3.1736	2.6734	3.2933		3.4893
H7	2.3934	3.1736	1.3452	3.2933	2.6734	3.4893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.787	C1	S3	H7	96.787
S2	C1	S3	117.062	S2	C1	H4	110.404
S2	C1	H5	105.280	S3	C1	H4	105.280
S3	C1	H5	110.404	H4	C1	H5	108.205

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.337
2	S	-0.163
3	S	-0.163
4	H	0.211
5	H	0.211
6	H	0.120
7	H	0.120

	x	y	z	Total
	0.000	0.000	0.507	0.507
CHELPG
AIM
ESP

	x	y	z
x	7.451	0.412	0.000
y	0.412	10.992	0.000
z	0.000	0.000	7.931

<r²>	117.121
(<r²>)^1/2	10.822

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)