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	hartrees
Energy at 0K	-438.752574
Energy at 298.15K	-438.756413
HF Energy	-438.752574
Nuclear repulsion energy	56.212941

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'	3135	3135	7.71	63.66	0.75	0.86
2	A'	3053	3053	24.19	150.41	0.00	0.00
3	A'	2677	2677	4.70	128.41	0.28	0.43
4	A'	1489	1489	7.47	8.60	0.75	0.86
5	A'	1361	1361	6.03	0.54	0.45	0.62
6	A'	1099	1099	10.88	5.57	0.72	0.83
7	A'	800	800	0.45	6.12	0.30	0.47
8	A'	699	699	1.51	13.04	0.25	0.40
9	A"	3135	3135	9.04	68.78	0.75	0.86
10	A"	1476	1476	4.56	9.85	0.75	0.86
11	A"	973	973	5.19	2.60	0.75	0.86
12	A"	235	235	12.79	3.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.157	0.000
S2	-0.048	-0.667	0.000
H3	1.284	-0.835	0.000
H4	-1.093	1.459	0.000
H5	0.430	1.553	0.892
H6	0.430	1.553	-0.892

	C1	S2	H3	H4	H5	H6
C1		1.8238	2.3957	1.0881	1.0871	1.0871
S2	1.8238		1.3419	2.3693	2.4398	2.4398
H3	2.3957	1.3419		3.3032	2.6880	2.6880
H4	1.0881	2.3693	3.3032		1.7680	1.7680
H5	1.0871	2.4398	2.6880	1.7680		1.7846
H6	1.0871	2.4398	2.6880	1.7680	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.188	S2	C1	H4	106.142
S2	C1	H5	111.367	S2	C1	H6	111.367
H4	C1	H5	108.739	H4	C1	H6	108.739
H5	C1	H6	110.336

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.279
2	S	-0.175
3	H	0.091
4	H	0.121
5	H	0.121
6	H	0.121

	x	y	z	Total
	0.707	1.363	0.000	1.536
CHELPG
AIM
ESP

	x	y	z
x	4.522	-0.207	0.000
y	-0.207	5.815	0.000
z	0.000	0.000	3.863

<r²>	40.611
(<r²>)^1/2	6.373

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)