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	hartrees
Energy at 0K	-438.690499
Energy at 298.15K	-438.694335
HF Energy	-438.690499
Nuclear repulsion energy	56.308811

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'	3147	3147	5.28	55.48	0.75	0.86
2	A'	3058	3058	22.57	160.82	0.00	0.01
3	A'	2694	2694	1.97	127.05	0.21	0.35
4	A'	1479	1479	8.03	4.34	0.75	0.86
5	A'	1349	1349	4.30	0.24	0.05	0.10
6	A'	1091	1091	10.19	1.85	0.62	0.77
7	A'	798	798	0.29	7.16	0.19	0.32
8	A'	715	715	1.69	12.73	0.18	0.30
9	A"	3147	3147	5.20	66.99	0.75	0.86
10	A"	1467	1467	4.92	4.21	0.75	0.86
11	A"	970	970	4.50	0.09	0.75	0.86
12	A"	232	232	11.40	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.153	0.000
S2	-0.048	-0.665	0.000
H3	1.286	-0.833	0.000
H4	-1.094	1.455	0.000
H5	0.430	1.548	0.893
H6	0.430	1.548	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8180	2.3927	1.0887	1.0877	1.0877
S2	1.8180		1.3445	2.3643	2.4341	2.4341
H3	2.3927	1.3445		3.3018	2.6837	2.6837
H4	1.0887	2.3643	3.3018		1.7692	1.7692
H5	1.0877	2.4341	2.6837	1.7692		1.7870
H6	1.0877	2.4341	2.6837	1.7692	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.196	S2	C1	H4	106.123
S2	C1	H5	111.300	S2	C1	H6	111.300
H4	C1	H5	108.755	H4	C1	H6	108.755
H5	C1	H6	110.452

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3PW91/daug-cc-pVTZ

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	-0.573
2	S	-0.577
3	H	0.206
4	H	0.387
5	H	0.278
6	H	0.278

	x	y	z	Total
	0.697	1.411	0.000	1.574
CHELPG
AIM
ESP

	x	y	z
x	5.056	-0.169	0.000
y	-0.169	6.396	0.000
z	0.000	0.000	5.042

<r²>	40.428
(<r²>)^1/2	6.358

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)