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	hartrees
Energy at 0K	-435.526292
Energy at 298.15K	-435.530166
HF Energy	-435.526292
Nuclear repulsion energy	55.003563

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'	3349	3033	2.92	66.35	0.75	0.86
2	A'	3252	2945	23.06	103.82	0.01	0.02
3	A'	2626	2378	29.09	175.30	0.38	0.55
4	A'	1649	1493	10.98	19.82	0.75	0.85
5	A'	1504	1362	10.66	0.36	0.13	0.23
6	A'	1187	1075	24.71	25.08	0.71	0.83
7	A'	850	769	3.65	12.25	0.75	0.86
8	A'	683	618	10.24	42.49	0.32	0.48
9	A"	3350	3034	6.74	66.65	0.75	0.86
10	A"	1646	1491	11.10	22.94	0.75	0.86
11	A"	1062	962	5.88	9.92	0.75	0.86
12	A"	227	205	27.02	15.96	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.206	0.000
S2	-0.049	-0.687	0.000
H3	1.291	-0.871	0.000
H4	-1.087	1.495	0.000
H5	0.438	1.569	0.890
H6	0.438	1.569	-0.890

	C1	S2	H3	H4	H5	H6
C1		1.8938	2.4720	1.0776	1.0771	1.0771
S2	1.8938		1.3523	2.4169	2.4736	2.4736
H3	2.4720	1.3523		3.3546	2.7333	2.7333
H4	1.0776	2.4169	3.3546		1.7673	1.7673
H5	1.0771	2.4736	2.7333	1.7673		1.7795
H6	1.0771	2.4736	2.7333	1.7673	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.809	S2	C1	H4	105.544
S2	C1	H5	109.655	S2	C1	H6	109.655
H4	C1	H5	110.214	H4	C1	H6	110.214
H5	C1	H6	111.393

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: HF/3-21G

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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	x	y	z	Total
	1.154	1.775	0.000	2.117
CHELPG	1.129	1.744	0.000	2.077
AIM
ESP	1.143	1.813	0.000	2.144

Number	Element	Mulliken
1	C	-0.834
2	S	0.017
3	H	0.069
4	H	0.256
5	H	0.246
6	H	0.246

	x	y	z
x	3.751	-0.387	0.000
y	-0.387	4.947	0.000
z	0.000	0.000	2.345

<r²>	42.387
(<r²>)^1/2	6.511

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)