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	hartrees
Energy at 0K	-436.624087
Energy at 298.15K	-436.628019
HF Energy	-436.624087
Nuclear repulsion energy	56.245472

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'	3182	3038	4.76	60.43	0.75	0.86
2	A'	3094	2954	19.76	102.79	0.00	0.01
3	A'	2721	2598	11.56	116.81	0.37	0.54
4	A'	1554	1484	13.60	21.44	0.75	0.86
5	A'	1431	1366	1.46	5.66	0.49	0.66
6	A'	1143	1091	24.50	19.25	0.73	0.84
7	A'	837	799	1.18	8.41	0.60	0.75
8	A'	718	685	2.32	12.67	0.30	0.46
9	A"	3183	3039	8.06	65.88	0.75	0.86
10	A"	1548	1478	10.68	24.11	0.75	0.86
11	A"	1015	969	10.77	8.36	0.75	0.86
12	A"	279	266	20.92	7.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.154	0.000
S2	-0.048	-0.667	0.000
H3	1.286	-0.818	0.000
H4	-1.094	1.464	0.000
H5	0.432	1.551	0.894
H6	0.432	1.551	-0.894

	C1	S2	H3	H4	H5	H6
C1		1.8205	2.3802	1.0908	1.0898	1.0898
S2	1.8205		1.3423	2.3734	2.4390	2.4390
H3	2.3802	1.3423		3.2966	2.6717	2.6717
H4	1.0908	2.3734	3.2966		1.7709	1.7709
H5	1.0898	2.4390	2.6717	1.7709		1.7874
H6	1.0898	2.4390	2.6717	1.7709	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.453	S2	C1	H4	106.514
S2	C1	H5	111.392	S2	C1	H6	111.392
H4	C1	H5	108.607	H4	C1	H6	108.607
H5	C1	H6	110.186

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/3-21G*

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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Number	Element	Mulliken
1	C	-0.791
2	S	-0.073
3	H	0.135
4	H	0.247
5	H	0.241
6	H	0.241

	x	y	z	Total
	0.914	1.456	0.000	1.719
CHELPG
AIM
ESP

	x	y	z
x	3.675	-0.239	0.000
y	-0.239	4.493	0.000
z	0.000	0.000	2.722

<r²>	40.418
(<r²>)^1/2	6.358

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/3-21G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)