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	hartrees
Energy at 0K	-836.964694
Energy at 298.15K
HF Energy	-836.964694
Nuclear repulsion energy	141.650041

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	3.31	5.05	0.38	0.55
2	A	295	295	8.81	0.94	0.20	0.33
3	A	644	644	3.05	14.55	0.14	0.25
4	A	891	891	3.76	9.92	0.08	0.15
5	A	1187	1187	0.39	3.79	0.72	0.84
6	A	1417	1417	1.31	9.13	0.65	0.79
7	A	2704	2704	0.01	151.19	0.06	0.11
8	A	3108	3108	6.41	110.34	0.06	0.12
9	B	241	241	34.87	0.14	0.75	0.86
10	B	699	699	1.01	0.68	0.75	0.86
11	B	770	770	29.22	5.03	0.75	0.86
12	B	989	989	14.65	1.14	0.75	0.86
13	B	1232	1232	25.57	0.09	0.75	0.86
14	B	2703	2703	0.18	53.40	0.75	0.86
15	B	3173	3173	1.73	59.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.780
S2	0.000	1.542	-0.179
S3	0.000	-1.542	-0.179
H4	0.883	-0.054	1.422
H5	-0.883	0.054	1.422
H6	1.116	1.270	-0.890
H7	-1.116	-1.270	-0.890

	C1	S2	S3	H4	H5	H6	H7
C1		1.8163	1.8163	1.0932	1.0932	2.3762	2.3762
S2	1.8163		3.0849	2.4277	2.3575	1.3508	3.1080
S3	1.8163	3.0849		2.3575	2.4277	3.1080	1.3508
H4	1.0932	2.4277	2.3575		1.7694	2.6747	3.2891
H5	1.0932	2.3575	2.4277	1.7694		3.2891	2.6747
H6	2.3762	1.3508	3.1080	2.6747	3.2891		3.3810
H7	2.3762	3.1080	1.3508	3.2891	2.6747	3.3810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.117	C1	S3	H7	96.117
S2	C1	S3	116.257	S2	C1	H4	110.638
S2	C1	H5	105.539	S3	C1	H4	105.539
S3	C1	H5	110.638	H4	C1	H5	108.048

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B1B95/daug-cc-pVDZ

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	0.395
2	S	0.107
3	S	0.107
4	H	-0.405
5	H	-0.405
6	H	0.101
7	H	0.101

	x	y	z	Total
	0.000	0.000	0.478	0.478
CHELPG
AIM
ESP

	x	y	z
x	7.381	0.374	0.000
y	0.374	10.661	0.000
z	0.000	0.000	7.859

<r²>	115.212
(<r²>)^1/2	10.734

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)