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	hartrees
Energy at 0K	-438.515385
Energy at 298.15K	-438.519238
HF Energy	-438.515385
Nuclear repulsion energy	56.113252

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'	3173	3173	5.64	56.73	0.75	0.86
2	A'	3069	3069	23.64	163.59	0.00	0.01
3	A'	2706	2706	2.18	131.47	0.21	0.34
4	A'	1448	1448	7.90	4.57	0.75	0.86
5	A'	1323	1323	4.35	0.23	0.10	0.18
6	A'	1082	1082	9.81	1.96	0.64	0.78
7	A'	795	795	0.23	9.05	0.18	0.30
8	A'	725	725	2.22	11.55	0.18	0.30
9	A"	3174	3174	5.55	67.98	0.75	0.86
10	A"	1437	1437	4.75	4.33	0.75	0.86
11	A"	958	958	4.52	0.13	0.75	0.86
12	A"	239	239	12.15	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.155	0.000
S2	-0.048	-0.666	0.000
H3	1.295	-0.833	0.000
H4	-1.101	1.459	0.000
H5	0.432	1.553	0.900
H6	0.432	1.553	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8210	2.3988	1.0963	1.0954	1.0954
S2	1.8210		1.3536	2.3718	2.4426	2.4426
H3	2.3988	1.3536		3.3158	2.6920	2.6920
H4	1.0963	2.3718	3.3158		1.7808	1.7808
H5	1.0954	2.4426	2.6920	1.7808		1.8007
H6	1.0954	2.4426	2.6920	1.7808	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.061	S2	C1	H4	106.104
S2	C1	H5	111.321	S2	C1	H6	111.321
H4	C1	H5	108.683	H4	C1	H6	108.683
H5	C1	H6	110.562

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: PBE1PBE/daug-cc-pVDZ

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	0.383
2	S	0.028
3	H	0.111
4	H	-0.126
5	H	-0.198
6	H	-0.198

	x	y	z	Total
	0.727	1.428	0.000	1.602
CHELPG
AIM
ESP

	x	y	z
x	5.102	-0.174	0.000
y	-0.174	6.416	0.000
z	0.000	0.000	5.079

<r²>	40.667
(<r²>)^1/2	6.377

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: PBE1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)