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	hartrees
Energy at 0K	-836.942685
Energy at 298.15K
HF Energy	-836.942685
Nuclear repulsion energy	141.223478

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	221	211	7.85	12.90	0.64	0.78
2	A	296	283	15.55	8.93	0.59	0.74
3	A	646	616	3.55	10.46	0.16	0.28
4	A	903	862	4.71	6.09	0.31	0.47
5	A	1213	1157	0.87	14.23	0.58	0.74
6	A	1452	1385	1.92	16.94	0.72	0.84
7	A	2706	2581	0.45	143.55	0.12	0.21
8	A	3112	2969	7.88	109.36	0.07	0.14
9	B	254	242	47.39	2.45	0.75	0.86
10	B	713	681	1.71	0.87	0.75	0.86
11	B	764	729	34.16	9.60	0.75	0.86
12	B	1010	963	22.31	4.52	0.75	0.86
13	B	1275	1217	26.67	1.78	0.75	0.86
14	B	2705	2581	2.17	86.90	0.75	0.86
15	B	3173	3027	0.88	65.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.771
S2	0.000	1.553	-0.179
S3	0.000	-1.553	-0.179
H4	0.878	-0.054	1.411
H5	-0.878	0.054	1.411
H6	1.134	1.309	-0.864
H7	-1.134	-1.309	-0.864

	C1	S2	S3	H4	H5	H6	H7
C1		1.8203	1.8203	1.0876	1.0876	2.3821	2.3821
S2	1.8203		3.1057	2.4252	2.3545	1.3474	3.1540
S3	1.8203	3.1057		2.3545	2.4252	3.1540	1.3474
H4	1.0876	2.4252	2.3545		1.7587	2.6650	3.2862
H5	1.0876	2.3545	2.4252	1.7587		3.2862	2.6650
H6	2.3821	1.3474	3.1540	2.6650	3.2862		3.4646
H7	2.3821	3.1540	1.3474	3.2862	2.6650	3.4646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.385	C1	S3	H7	96.385
S2	C1	S3	117.089	S2	C1	H4	110.473
S2	C1	H5	105.333	S3	C1	H4	105.333
S3	C1	H5	110.473	H4	C1	H5	107.900

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: mPW1PW91/TZVP

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	-0.339
2	S	-0.103
3	S	-0.103
4	H	0.172
5	H	0.172
6	H	0.100
7	H	0.100

	x	y	z	Total
	0.000	0.000	0.416	0.416
CHELPG
AIM
ESP

	x	y	z
x	5.662	0.122	0.000
y	0.122	8.735	0.000
z	0.000	0.000	5.849

<r²>	116.205
(<r²>)^1/2	10.780

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)