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	hartrees
Energy at 0K	-438.750266
Energy at 298.15K	-438.754125
HF Energy	-438.750266
Nuclear repulsion energy	56.534328

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'	3169	3169	5.45	56.04	0.75	0.86
2	A'	3079	3079	22.72	161.10	0.00	0.01
3	A'	2719	2719	1.79	127.28	0.21	0.35
4	A'	1487	1487	7.83	4.39	0.75	0.86
5	A'	1353	1353	4.42	0.26	0.05	0.09
6	A'	1096	1096	10.31	1.87	0.63	0.77
7	A'	801	801	0.20	7.85	0.19	0.31
8	A'	727	727	1.75	12.23	0.18	0.31
9	A"	3170	3170	5.35	67.39	0.75	0.86
10	A"	1474	1474	4.78	4.26	0.75	0.86
11	A"	973	973	4.27	0.09	0.75	0.86
12	A"	243	243	11.14	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.148	0.000
S2	-0.048	-0.662	0.000
H3	1.282	-0.827	0.000
H4	-1.090	1.450	0.000
H5	0.429	1.542	0.891
H6	0.429	1.542	-0.891

	C1	S2	H3	H4	H5	H6
C1		1.8100	2.3804	1.0855	1.0845	1.0845
S2	1.8100		1.3397	2.3552	2.4246	2.4246
H3	2.3804	1.3397		3.2877	2.6704	2.6704
H4	1.0855	2.3552	3.2877		1.7637	1.7637
H5	1.0845	2.4246	2.6704	1.7637		1.7815
H6	1.0845	2.4246	2.6704	1.7637	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.050	S2	C1	H4	106.142
S2	C1	H5	111.311	S2	C1	H6	111.311
H4	C1	H5	108.735	H4	C1	H6	108.735
H5	C1	H6	110.449

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/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	-1.084
2	S	-0.499
3	H	0.234
4	H	0.500
5	H	0.424
6	H	0.424

	x	y	z	Total
	0.687	1.400	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	5.024	-0.168	0.000
y	-0.168	6.355	0.000
z	0.000	0.000	5.002

<r²>	40.201
(<r²>)^1/2	6.340

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)