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	hartrees
Energy at 0K	-438.681658
Energy at 298.15K	-438.685479
HF Energy	-438.681658
Nuclear repulsion energy	55.746754

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'	3111	3057	10.38	68.57	0.75	0.85
2	A'	3010	2959	33.82	128.68	0.00	0.00
3	A'	2645	2599	18.44	142.30	0.33	0.49
4	A'	1464	1439	9.13	12.08	0.75	0.86
5	A'	1347	1324	9.95	2.14	0.73	0.84
6	A'	1083	1065	20.09	11.39	0.74	0.85
7	A'	791	778	1.18	8.86	0.40	0.57
8	A'	676	664	2.21	16.50	0.24	0.38
9	A"	3102	3049	11.68	81.10	0.75	0.86
10	A"	1453	1428	5.50	11.35	0.75	0.86
11	A"	964	947	6.28	3.05	0.75	0.86
12	A"	239	235	18.74	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.167	0.000
S2	-0.048	-0.674	0.000
H3	1.294	-0.828	0.000
H4	-1.101	1.472	0.000
H5	0.434	1.566	0.899
H6	0.434	1.566	-0.899

	C1	S2	H3	H4	H5	H6
C1		1.8404	2.4048	1.0957	1.0956	1.0956
S2	1.8404		1.3511	2.3896	2.4611	2.4611
H3	2.4048	1.3511		3.3205	2.6985	2.6985
H4	1.0957	2.3896	3.3205		1.7812	1.7812
H5	1.0956	2.4611	2.6985	1.7812		1.7983
H6	1.0956	2.4611	2.6985	1.7812	1.7983

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.584	S2	C1	H4	106.160
S2	C1	H5	111.368	S2	C1	H6	111.368
H4	C1	H5	108.745	H4	C1	H6	108.745
H5	C1	H6	110.303

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B97D3/6-31+G**

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	-0.577
2	S	-0.057
3	H	0.070
4	H	0.189
5	H	0.188
6	H	0.188

	x	y	z	Total
	0.909	1.506	0.000	1.759
CHELPG
AIM
ESP

	x	y	z
x	4.178	-0.196	0.000
y	-0.196	5.511	0.000
z	0.000	0.000	4.268

<r²>	41.149
(<r²>)^1/2	6.415

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)