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	hartrees
Energy at 0K	-836.849714
Energy at 298.15K
HF Energy	-836.849714
Nuclear repulsion energy	141.861263

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	230	230	5.00	5.97	0.54	0.70
2	A	301	301	13.23	3.40	0.54	0.70
3	A	650	650	3.55	14.98	0.16	0.28
4	A	914	914	4.10	7.01	0.35	0.52
5	A	1209	1209	0.41	12.29	0.69	0.81
6	A	1459	1459	1.35	13.70	0.75	0.86
7	A	2736	2736	0.34	104.26	0.12	0.22
8	A	3104	3104	6.28	84.16	0.10	0.18
9	B	253	253	38.93	0.22	0.75	0.86
10	B	715	715	1.10	1.06	0.75	0.86
11	B	781	781	24.38	7.40	0.75	0.86
12	B	1015	1015	19.69	4.79	0.75	0.86
13	B	1268	1268	25.68	1.06	0.75	0.86
14	B	2735	2735	0.65	74.12	0.75	0.86
15	B	3168	3168	0.79	59.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.542	-0.178
S3	0.000	-1.542	-0.178
H4	0.881	-0.053	1.418
H5	-0.881	0.053	1.418
H6	1.102	1.277	-0.895
H7	-1.102	-1.277	-0.895

	C1	S2	S3	H4	H5	H6	H7
C1		1.8141	1.8141	1.0906	1.0906	2.3755	2.3755
S2	1.8141		3.0837	2.4228	2.3540	1.3410	3.1107
S3	1.8141	3.0837		2.3540	2.4228	3.1107	1.3410
H4	1.0906	2.4228	2.3540		1.7648	2.6777	3.2836
H5	1.0906	2.3540	2.4228	1.7648		3.2836	2.6777
H6	2.3755	1.3410	3.1107	2.6777	3.2836		3.3747
H7	2.3755	3.1107	1.3410	3.2836	2.6777	3.3747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.536	C1	S3	H7	96.536
S2	C1	S3	116.408	S2	C1	H4	110.560
S2	C1	H5	105.555	S3	C1	H4	105.555
S3	C1	H5	110.560	H4	C1	H5	108.009

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.263
2	S	-0.245
3	S	-0.245
4	H	0.189
5	H	0.189
6	H	0.187
7	H	0.187

	x	y	z	Total
	0.000	0.000	0.453	0.453
CHELPG
AIM
ESP

	x	y	z
x	5.787	0.180	0.000
y	0.180	8.581	0.000
z	0.000	0.000	6.063

<r²>	114.817
(<r²>)^1/2	10.715

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)