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	hartrees
Energy at 0K	-438.741848
Energy at 298.15K	-438.745695
HF Energy	-438.741848
Nuclear repulsion energy	55.855888

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'	3145	3030	8.45	68.80	0.75	0.86
2	A'	3059	2947	26.47	143.00	0.00	0.01
3	A'	2657	2560	10.14	143.62	0.32	0.49
4	A'	1490	1436	8.89	13.74	0.75	0.85
5	A'	1369	1319	7.79	2.64	0.41	0.59
6	A'	1096	1055	14.75	12.03	0.67	0.81
7	A'	798	769	1.35	7.06	0.40	0.57
8	A'	692	667	2.29	16.14	0.30	0.46
9	A"	3143	3028	10.91	71.78	0.75	0.86
10	A"	1478	1424	5.53	15.69	0.75	0.86
11	A"	973	938	6.30	6.17	0.75	0.86
12	A"	241	232	17.82	5.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.167	0.000
S2	-0.048	-0.673	0.000
H3	1.292	-0.834	0.000
H4	-1.094	1.469	0.000
H5	0.431	1.561	0.893
H6	0.431	1.561	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8397	2.4092	1.0885	1.0878	1.0878
S2	1.8397		1.3504	2.3836	2.4532	2.4532
H3	2.4092	1.3504		3.3170	2.6981	2.6981
H4	1.0885	2.3836	3.3170		1.7699	1.7699
H5	1.0878	2.4532	2.6981	1.7699		1.7867
H6	1.0878	2.4532	2.6981	1.7699	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.886	S2	C1	H4	106.122
S2	C1	H5	111.244	S2	C1	H6	111.244
H4	C1	H5	108.834	H4	C1	H6	108.834
H5	C1	H6	110.417

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/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	-0.389
2	S	-0.115
3	H	0.075
4	H	0.141
5	H	0.144
6	H	0.144

	x	y	z	Total
	0.851	1.433	0.000	1.667
CHELPG
AIM
ESP

	x	y	z
x	4.234	-0.242	0.000
y	-0.242	5.432	0.000
z	0.000	0.000	3.332

<r²>	41.038
(<r²>)^1/2	6.406

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)