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	hartrees
Energy at 0K	-836.951927
Energy at 298.15K
HF Energy	-836.951927
Nuclear repulsion energy	140.640545

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	208	204	4.06	6.20	0.37	0.54
2	A	286	282	6.92	1.22	0.14	0.25
3	A	607	598	2.32	14.96	0.14	0.25
4	A	883	869	3.40	10.55	0.07	0.14
5	A	1177	1159	0.70	3.55	0.72	0.84
6	A	1419	1397	0.80	9.78	0.60	0.75
7	A	2636	2596	0.23	149.65	0.07	0.12
8	A	3029	2983	8.40	110.92	0.07	0.13
9	B	243	239	33.52	0.35	0.75	0.86
10	B	685	675	31.63	1.77	0.75	0.86
11	B	704	693	10.18	3.30	0.75	0.86
12	B	985	970	13.98	1.15	0.75	0.86
13	B	1228	1209	28.45	0.15	0.75	0.86
14	B	2636	2595	1.18	52.75	0.75	0.86
15	B	3086	3039	2.17	61.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.779
S2	0.000	1.559	-0.180
S3	0.000	-1.559	-0.180
H4	0.884	-0.055	1.417
H5	-0.884	0.055	1.417
H6	1.129	1.305	-0.872
H7	-1.129	-1.305	-0.872

	C1	S2	S3	H4	H5	H6	H7
C1		1.8304	1.8304	1.0912	1.0912	2.3883	2.3883
S2	1.8304		3.1180	2.4366	2.3647	1.3483	3.1556
S3	1.8304	3.1180		2.3647	2.4366	3.1556	1.3483
H4	1.0912	2.4366	2.3647		1.7706	2.6739	3.2941
H5	1.0912	2.3647	2.4366	1.7706		3.2941	2.6739
H6	2.3883	1.3483	3.1556	2.6739	3.2941		3.4520
H7	2.3883	3.1556	1.3483	3.2941	2.6739	3.4520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.232	C1	S3	H7	96.232
S2	C1	S3	116.804	S2	C1	H4	110.458
S2	C1	H5	105.253	S3	C1	H4	105.253
S3	C1	H5	110.458	H4	C1	H5	108.452

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B97D3/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	-0.169
2	S	-0.175
3	S	-0.175
4	H	0.164
5	H	0.164
6	H	0.095
7	H	0.095

	x	y	z	Total
	0.000	0.000	0.507	0.507
CHELPG
AIM
ESP

	x	y	z
x	7.586	0.443	0.000
y	0.443	11.306	0.000
z	0.000	0.000	8.101

<r²>	117.039
(<r²>)^1/2	10.818

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)