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	hartrees
Energy at 0K	-836.649853
Energy at 298.15K
HF Energy	-836.468888
Nuclear repulsion energy	141.468543

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	214	214	4.08	4.65	0.37	0.54
2	A	292	292	7.57	1.23	0.17	0.29
3	A	638	638	2.61	15.96	0.13	0.24
4	A	906	906	3.62	9.11	0.08	0.15
5	A	1211	1211	0.56	3.28	0.73	0.84
6	A	1465	1465	1.03	9.32	0.60	0.75
7	A	2711	2711	0.00	149.76	0.06	0.12
8	A	3098	3098	5.64	107.22	0.06	0.12
9	B	240	240	32.53	0.18	0.75	0.86
10	B	716	716	1.69	0.41	0.75	0.86
11	B	755	755	26.35	5.77	0.75	0.86
12	B	1011	1011	16.07	1.02	0.75	0.86
13	B	1265	1265	25.25	0.06	0.75	0.86
14	B	2710	2710	0.10	51.44	0.75	0.86
15	B	3155	3155	1.53	55.88	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	1.115	1.291	-0.880
H7	-1.115	-1.291	-0.880

	C1	S2	S3	H4	H5	H6	H7
C1		1.8206	1.8206	1.0859	1.0859	2.3794	2.3794
S2	1.8206		3.0956	2.4247	2.3551	1.3413	3.1294
S3	1.8206	3.0956		2.3551	2.4247	3.1294	1.3413
H4	1.0859	2.4247	2.3551		1.7607	2.6701	3.2819
H5	1.0859	2.3551	2.4247	1.7607		3.2819	2.6701
H6	2.3794	1.3413	3.1294	2.6701	3.2819		3.4119
H7	2.3794	3.1294	1.3413	3.2819	2.6701	3.4119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.441	C1	S3	H7	96.441
S2	C1	S3	116.455	S2	C1	H4	110.510
S2	C1	H5	105.436	S3	C1	H4	105.436
S3	C1	H5	110.510	H4	C1	H5	108.329

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B2PLYP/daug-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	-0.209
2	S	-0.546
3	S	-0.546
4	H	0.400
5	H	0.400
6	H	0.250
7	H	0.250

	x	y	z	Total
	0.000	0.000	0.485	0.485
CHELPG
AIM
ESP

	x	y	z
x	7.414	0.385	0.000
y	0.385	10.745	0.000
z	0.000	0.000	7.894

<r²>	115.974
(<r²>)^1/2	10.769

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)