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	hartrees
Energy at 0K	-836.649230
Energy at 298.15K
HF Energy	-836.468723
Nuclear repulsion energy	141.469829

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	215	206	4.09	4.60	0.38	0.55
2	A	292	280	7.55	1.26	0.17	0.29
3	A	638	613	2.61	15.82	0.14	0.24
4	A	906	871	3.63	8.98	0.08	0.15
5	A	1212	1165	0.56	3.25	0.72	0.84
6	A	1465	1408	1.04	9.09	0.60	0.75
7	A	2711	2605	0.00	147.59	0.06	0.12
8	A	3098	2977	5.62	106.71	0.06	0.12
9	B	240	231	32.66	0.20	0.75	0.86
10	B	716	688	1.68	0.40	0.75	0.86
11	B	755	725	26.30	5.87	0.75	0.86
12	B	1011	971	16.08	1.04	0.75	0.86
13	B	1265	1216	25.33	0.06	0.75	0.86
14	B	2710	2605	0.10	51.70	0.75	0.86
15	B	3155	3032	1.54	55.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
S2	0.000	1.548	-0.180
S3	0.000	-1.548	-0.180
H4	0.879	-0.054	1.415
H5	-0.879	0.054	1.415
H6	1.114	1.290	-0.880
H7	-1.114	-1.290	-0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8207	1.8207	1.0859	1.0859	2.3793	2.3793
S2	1.8207		3.0955	2.4248	2.3553	1.3413	3.1285
S3	1.8207	3.0955		2.3553	2.4248	3.1285	1.3413
H4	1.0859	2.4248	2.3553		1.7607	2.6705	3.2819
H5	1.0859	2.3553	2.4248	1.7607		3.2819	2.6705
H6	2.3793	1.3413	3.1285	2.6705	3.2819		3.4097
H7	2.3793	3.1285	1.3413	3.2819	2.6705	3.4097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.434	C1	S3	H7	96.434
S2	C1	S3	116.442	S2	C1	H4	110.511
S2	C1	H5	105.445	S3	C1	H4	105.445
S3	C1	H5	110.511	H4	C1	H5	108.323

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/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	-0.396
2	S	-0.205
3	S	-0.205
4	H	0.255
5	H	0.255
6	H	0.148
7	H	0.148

	x	y	z	Total
	0.000	0.000	0.483	0.483
CHELPG
AIM
ESP

	x	y	z
x	7.357	0.384	0.000
y	0.384	10.716	0.000
z	0.000	0.000	7.845

<r²>	115.969
(<r²>)^1/2	10.769

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)