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	hartrees
Energy at 0K	-835.301500
Energy at 298.15K
HF Energy	-835.301500
Nuclear repulsion energy	142.150241

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	240	218	5.71	3.46	0.39	0.56
2	A	308	280	10.30	1.57	0.19	0.32
3	A	686	624	4.18	22.58	0.14	0.25
4	A	976	889	3.62	7.21	0.10	0.19
5	A	1311	1193	0.38	2.99	0.75	0.86
6	A	1577	1436	1.02	8.93	0.58	0.73
7	A	2853	2598	0.05	139.10	0.08	0.15
8	A	3228	2939	9.03	95.85	0.08	0.14
9	B	254	231	34.35	0.10	0.75	0.86
10	B	767	698	0.47	0.42	0.75	0.86
11	B	830	756	21.95	9.32	0.75	0.86
12	B	1098	1000	20.89	0.89	0.75	0.86
13	B	1382	1258	27.44	0.69	0.75	0.86
14	B	2853	2597	0.22	57.41	0.75	0.86
15	B	3284	2990	1.47	53.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.776
S2	0.000	1.540	-0.178
S3	0.000	-1.540	-0.178
H4	0.872	-0.048	1.409
H5	-0.872	0.048	1.409
H6	1.104	1.317	-0.884
H7	-1.104	-1.317	-0.884

	C1	S2	S3	H4	H5	H6	H7
C1		1.8119	1.8119	1.0781	1.0781	2.3895	2.3895
S2	1.8119		3.0804	2.4086	2.3461	1.3292	3.1433
S3	1.8119	3.0804		2.3461	2.4086	3.1433	1.3292
H4	1.0781	2.4086	2.3461		1.7458	2.6788	3.2818
H5	1.0781	2.3461	2.4086	1.7458		3.2818	2.6788
H6	2.3895	1.3292	3.1433	2.6788	3.2818		3.4369
H7	2.3895	3.1433	1.3292	3.2818	2.6788	3.4369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	97.877	C1	S3	H7	97.877
S2	C1	S3	116.433	S2	C1	H4	110.313
S2	C1	H5	105.726	S3	C1	H4	105.726
S3	C1	H5	110.313	H4	C1	H5	108.136

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HF/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	-0.386
2	S	-0.284
3	S	-0.284
4	H	0.298
5	H	0.298
6	H	0.180
7	H	0.180

	x	y	z	Total
	0.000	0.000	0.509	0.509
CHELPG
AIM
ESP

	x	y	z
x	6.977	0.329	0.000
y	0.329	9.939	0.000
z	0.000	0.000	7.437

<r²>	115.261
(<r²>)^1/2	10.736

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)