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	hartrees
Energy at 0K	-438.718870
Energy at 298.15K	-438.722713
HF Energy	-438.718870
Nuclear repulsion energy	55.733585

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'	3147	3053	6.65	73.23	0.75	0.86
2	A'	3049	2957	25.70	138.74	0.00	0.01
3	A'	2653	2573	9.71	142.06	0.31	0.48
4	A'	1458	1414	7.08	13.92	0.75	0.86
5	A'	1331	1291	9.51	1.93	0.43	0.60
6	A'	1083	1051	12.35	11.76	0.73	0.84
7	A'	791	767	0.39	8.35	0.47	0.64
8	A'	697	676	2.42	12.49	0.26	0.41
9	A"	3143	3049	10.23	76.05	0.75	0.86
10	A"	1447	1404	4.41	14.81	0.75	0.86
11	A"	957	929	5.51	5.63	0.75	0.86
12	A"	246	238	15.04	9.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.165	0.000
S2	-0.048	-0.672	0.000
H3	1.300	-0.834	0.000
H4	-1.105	1.468	0.000
H5	0.434	1.566	0.902
H6	0.434	1.566	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8370	2.4117	1.0995	1.0991	1.0991
S2	1.8370		1.3584	2.3866	2.4607	2.4607
H3	2.4117	1.3584		3.3297	2.7064	2.7064
H4	1.0995	2.3866	3.3297		1.7874	1.7874
H5	1.0991	2.4607	2.7064	1.7874		1.8047
H6	1.0991	2.4607	2.7064	1.7874	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.863	S2	C1	H4	105.985
S2	C1	H5	111.388	S2	C1	H6	111.388
H4	C1	H5	108.774	H4	C1	H6	108.774
H5	C1	H6	110.373

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/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	-0.139
2	S	-0.115
3	H	0.068
4	H	0.065
5	H	0.061
6	H	0.061

	x	y	z	Total
	0.778	1.288	0.000	1.505
CHELPG
AIM
ESP

	x	y	z
x	4.063	-0.282	0.000
y	-0.282	5.124	0.000
z	0.000	0.000	2.937

<r²>	40.868
(<r²>)^1/2	6.393

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)