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	hartrees
Energy at 0K	-438.745356
Energy at 298.15K	-438.749230
HF Energy	-438.745356
Nuclear repulsion energy	56.650961

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'	3164	3164	5.63	54.99	0.75	0.86
2	A'	3075	3075	22.36	140.86	0.00	0.01
3	A'	2724	2724	1.55	119.40	0.24	0.39
4	A'	1489	1489	8.05	4.78	0.75	0.86
5	A'	1357	1357	3.94	0.17	0.12	0.21
6	A'	1100	1100	11.37	2.40	0.72	0.84
7	A'	805	805	0.21	7.87	0.20	0.34
8	A'	729	729	1.54	11.62	0.18	0.30
9	A"	3165	3165	5.45	66.73	0.75	0.86
10	A"	1476	1476	4.92	4.66	0.75	0.86
11	A"	973	973	4.73	0.20	0.75	0.86
12	A"	247	247	11.44	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.047	1.144	0.000
S2	-0.047	-0.660	0.000
H3	1.279	-0.826	0.000
H4	-1.090	1.446	0.000
H5	0.428	1.541	0.891
H6	0.428	1.541	-0.891

	C1	S2	H3	H4	H5	H6
C1		1.8044	2.3751	1.0858	1.0847	1.0847
S2	1.8044		1.3370	2.3508	2.4217	2.4217
H3	2.3751	1.3370		3.2831	2.6682	2.6682
H4	1.0858	2.3508	3.2831		1.7628	1.7628
H5	1.0847	2.4217	2.6682	1.7628		1.7813
H6	1.0847	2.4217	2.6682	1.7628	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.115	S2	C1	H4	106.169
S2	C1	H5	111.454	S2	C1	H6	111.454
H4	C1	H5	108.607	H4	C1	H6	108.607
H5	C1	H6	110.385

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/6-311+G(3df,2p)

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	-0.399
2	S	-0.282
3	H	0.152
4	H	0.174
5	H	0.177
6	H	0.177

	x	y	z	Total
	0.691	1.387	0.000	1.549
CHELPG
AIM
ESP

	x	y	z
x	4.738	-0.168	0.000
y	-0.168	6.085	0.000
z	0.000	0.000	4.768

<r²>	40.089
(<r²>)^1/2	6.332

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)