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	hartrees
Energy at 0K	-438.718034
Energy at 298.15K	-438.721887
HF Energy	-438.718034
Nuclear repulsion energy	56.102749

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'	3177	3177	6.25	56.03	0.75	0.86
2	A'	3074	3074	24.77	160.65	0.00	0.01
3	A'	2707	2707	2.54	129.63	0.21	0.35
4	A'	1455	1455	7.70	4.50	0.75	0.86
5	A'	1329	1329	4.81	0.23	0.07	0.13
6	A'	1085	1085	9.81	1.97	0.64	0.78
7	A'	796	796	0.26	8.41	0.18	0.31
8	A'	722	722	2.29	12.64	0.18	0.30
9	A"	3177	3177	6.19	66.90	0.75	0.86
10	A"	1444	1444	4.62	4.29	0.75	0.86
11	A"	961	961	4.45	0.14	0.75	0.86
12	A"	239	239	11.99	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.156	0.000
S2	-0.048	-0.667	0.000
H3	1.294	-0.833	0.000
H4	-1.100	1.460	0.000
H5	0.432	1.553	0.899
H6	0.432	1.553	-0.899

	C1	S2	H3	H4	H5	H6
C1		1.8226	2.3996	1.0951	1.0941	1.0941
S2	1.8226		1.3525	2.3724	2.4426	2.4426
H3	2.3996	1.3525		3.3151	2.6918	2.6918
H4	1.0951	2.3724	3.3151		1.7793	1.7793
H5	1.0941	2.4426	2.6918	1.7793		1.7987
H6	1.0941	2.4426	2.6918	1.7793	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.074	S2	C1	H4	106.105
S2	C1	H5	111.278	S2	C1	H6	111.278
H4	C1	H5	108.729	H4	C1	H6	108.729
H5	C1	H6	110.560

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: mPW1PW91/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	0.374
2	S	0.027
3	H	0.103
4	H	-0.116
5	H	-0.194
6	H	-0.194

	x	y	z	Total
	0.725	1.432	0.000	1.605
CHELPG
AIM
ESP

	x	y	z
x	5.082	-0.171	0.000
y	-0.171	6.402	0.000
z	0.000	0.000	5.064

<r²>	40.658
(<r²>)^1/2	6.376

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)