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	hartrees
Energy at 0K	-438.730488
Energy at 298.15K	-438.734365
HF Energy	-438.730488
Nuclear repulsion energy	56.212419

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'	3176	3030	6.34	66.38	0.75	0.86
2	A'	3081	2939	24.67	141.68	0.00	0.01
3	A'	2707	2582	6.59	140.15	0.32	0.48
4	A'	1490	1422	9.57	13.72	0.75	0.85
5	A'	1373	1309	5.81	3.47	0.43	0.60
6	A'	1101	1051	15.84	11.64	0.67	0.80
7	A'	805	768	1.20	8.34	0.38	0.55
8	A'	724	690	2.38	12.64	0.30	0.46
9	A"	3173	3027	8.89	69.82	0.75	0.86
10	A"	1478	1410	5.97	15.66	0.75	0.86
11	A"	980	935	6.88	5.71	0.75	0.86
12	A"	249	238	19.74	5.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.155	0.000
S2	-0.048	-0.667	0.000
H3	1.289	-0.829	0.000
H4	-1.093	1.459	0.000
H5	0.429	1.553	0.893
H6	0.429	1.553	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8222	2.3933	1.0881	1.0876	1.0876
S2	1.8222		1.3470	2.3689	2.4396	2.4396
H3	2.3933	1.3470		3.3034	2.6854	2.6854
H4	1.0881	2.3689	3.3034		1.7673	1.7673
H5	1.0876	2.4396	2.6854	1.7673		1.7855
H6	1.0876	2.4396	2.6854	1.7673	1.7855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.939	S2	C1	H4	106.208
S2	C1	H5	111.429	S2	C1	H6	111.429
H4	C1	H5	108.636	H4	C1	H6	108.636
H5	C1	H6	110.343

All results from a given calculation for CH₃SH (Methanethiol)

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	-0.388
2	S	-0.141
3	H	0.089
4	H	0.145
5	H	0.148
6	H	0.148

	x	y	z	Total
	0.888	1.462	0.000	1.711
CHELPG
AIM
ESP

	x	y	z
x	4.151	-0.235	0.000
y	-0.235	5.282	0.000
z	0.000	0.000	3.287

<r²>	40.497
(<r²>)^1/2	6.364

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)