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	hartrees
Energy at 0K	-438.447082
Energy at 298.15K	-438.450911
HF Energy	-438.447082
Nuclear repulsion energy	55.030553

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'	3231	3089	4.43	63.71	0.75	0.86
2	A'	3112	2975	20.08	115.80	0.01	0.01
3	A'	2545	2433	47.87	164.93	0.39	0.56
4	A'	1527	1460	13.42	19.17	0.75	0.86
5	A'	1410	1348	3.54	2.22	0.54	0.70
6	A'	1107	1058	27.30	22.87	0.72	0.83
7	A'	797	762	3.01	13.23	0.67	0.80
8	A'	689	659	3.72	20.64	0.30	0.46
9	A"	3225	3082	8.50	67.31	0.75	0.86
10	A"	1523	1455	12.82	22.40	0.75	0.86
11	A"	1007	962	9.55	11.58	0.75	0.86
12	A"	226	216	28.21	9.71	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.049	1.193	0.000
S2	-0.049	-0.684	0.000
H3	1.315	-0.853	0.000
H4	-1.098	1.488	0.000
H5	0.435	1.577	0.897
H6	0.435	1.577	-0.897

	C1	S2	H3	H4	H5	H6
C1		1.8765	2.4591	1.0899	1.0899	1.0899
S2	1.8765		1.3752	2.4124	2.4803	2.4803
H3	2.4591	1.3752		3.3628	2.7357	2.7357
H4	1.0899	2.4124	3.3628		1.7792	1.7792
H5	1.0899	2.4803	2.7357	1.7792		1.7945
H6	1.0899	2.4803	2.7357	1.7792	1.7945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.063	S2	C1	H4	105.749
S2	C1	H5	110.650	S2	C1	H6	110.650
H4	C1	H5	109.417	H4	C1	H6	109.417
H5	C1	H6	110.821

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/6-31G

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	-0.721
2	S	0.011
3	H	0.068
4	H	0.220
5	H	0.211
6	H	0.211

	x	y	z	Total
	1.175	1.734	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	3.897	-0.295	0.000
y	-0.295	4.842	0.000
z	0.000	0.000	2.772

<r²>	41.904
(<r²>)^1/2	6.473

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)