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	hartrees
Energy at 0K	-827.311872
Energy at 298.15K
HF Energy	-827.311872
Nuclear repulsion energy	140.765544

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	228	201	9.83	20.13	0.72	0.84
2	A	308	272	10.03	6.03	0.63	0.77
3	A	760	671	1.41	9.07	0.13	0.23
4	A	1040	918	0.24	10.10	0.53	0.70
5	A	1363	1204	0.77	20.21	0.75	0.86
6	A	1662	1468	0.62	15.11	0.75	0.86
7	A	3014	2662	4.92	83.59	0.17	0.30
8	A	3359	2967	4.88	39.42	0.14	0.24
9	B	268	236	21.65	6.05	0.75	0.86
10	B	794	701	0.42	1.05	0.75	0.86
11	B	924	816	22.31	7.70	0.75	0.86
12	B	1169	1033	21.60	4.47	0.75	0.86
13	B	1424	1258	24.31	4.09	0.75	0.86
14	B	3014	2662	38.12	37.98	0.75	0.86
15	B	3473	3067	0.93	32.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.760
S2	0.000	1.558	-0.184
S3	0.000	-1.558	-0.184
H4	0.882	-0.048	1.418
H5	-0.882	0.048	1.418
H6	1.208	1.336	-0.758
H7	-1.208	-1.336	-0.758

	C1	S2	S3	H4	H5	H6	H7
C1		1.8217	1.8217	1.1014	1.1014	2.3559	2.3559
S2	1.8217		3.1168	2.4336	2.3720	1.3563	3.1891
S3	1.8217	3.1168		2.3720	2.4336	3.1891	1.3563
H4	1.1014	2.4336	2.3720		1.7659	2.5997	3.2812
H5	1.1014	2.3720	2.4336	1.7659		3.2812	2.5997
H6	2.3559	1.3563	3.1891	2.5997	3.2812		3.6035
H7	2.3559	3.1891	1.3563	3.2812	2.5997	3.6035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.549	C1	S3	H7	94.549
S2	C1	S3	117.618	S2	C1	H4	110.274
S2	C1	H5	105.826	S3	C1	H4	105.826
S3	C1	H5	110.274	H4	C1	H5	106.571

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: HSEh1PBE/STO-3G

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	-0.308
2	S	0.079
3	S	0.079
4	H	0.086
5	H	0.086
6	H	-0.011
7	H	-0.011

	x	y	z	Total
	0.000	0.000	0.178	0.178
CHELPG
AIM
ESP

	x	y	z
x	2.695	0.140	0.000
y	0.140	3.682	0.000
z	0.000	0.000	2.148

<r²>	114.197
(<r²>)^1/2	10.686

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)