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	hartrees
Energy at 0K	-438.735283
Energy at 298.15K	-438.739173
HF Energy	-438.735283
Nuclear repulsion energy	56.324883

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'	3180	3043	6.82	67.89	0.75	0.86
2	A'	3085	2952	25.02	144.14	0.00	0.00
3	A'	2708	2591	6.75	140.79	0.32	0.48
4	A'	1489	1425	9.28	13.88	0.75	0.85
5	A'	1370	1311	6.16	3.61	0.44	0.61
6	A'	1099	1052	15.54	11.76	0.67	0.80
7	A'	805	770	1.13	8.49	0.37	0.54
8	A'	725	694	2.37	12.50	0.30	0.46
9	A"	3178	3041	9.37	71.20	0.75	0.86
10	A"	1477	1413	5.70	15.89	0.75	0.86
11	A"	977	935	6.55	5.79	0.75	0.86
12	A"	260	249	19.06	5.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.666	0.000
H3	1.287	-0.824	0.000
H4	-1.091	1.456	0.000
H5	0.428	1.550	0.891
H6	0.428	1.550	-0.891

	C1	S2	H3	H4	H5	H6
C1		1.8184	2.3854	1.0863	1.0857	1.0857
S2	1.8184		1.3445	2.3644	2.4351	2.4351
H3	2.3854	1.3445		3.2947	2.6772	2.6772
H4	1.0863	2.3644	3.2947		1.7639	1.7639
H5	1.0857	2.4351	2.6772	1.7639		1.7824
H6	1.0857	2.4351	2.6772	1.7639	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.765	S2	C1	H4	106.218
S2	C1	H5	111.456	S2	C1	H6	111.456
H4	C1	H5	108.605	H4	C1	H6	108.605
H5	C1	H6	110.337

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/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	-0.391
2	S	-0.134
3	H	0.086
4	H	0.144
5	H	0.147
6	H	0.147

	x	y	z	Total
	0.867	1.441	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	4.159	-0.236	0.000
y	-0.236	5.286	0.000
z	0.000	0.000	3.299

<r²>	40.381
(<r²>)^1/2	6.355

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)