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	hartrees
Energy at 0K	-436.629498
Energy at 298.15K	-436.633366
HF Energy	-436.629498
Nuclear repulsion energy	55.805864

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'	3152	3032	6.59	60.08	0.75	0.86
2	A'	3072	2955	21.82	102.15	0.00	0.01
3	A'	2676	2574	16.36	117.24	0.37	0.54
4	A'	1555	1495	11.75	21.35	0.75	0.86
5	A'	1424	1370	3.12	5.08	0.48	0.65
6	A'	1134	1091	22.73	19.48	0.73	0.84
7	A'	825	793	1.04	8.28	0.62	0.76
8	A'	686	660	2.49	14.14	0.30	0.46
9	A"	3153	3033	10.40	65.53	0.75	0.86
10	A"	1548	1489	8.90	24.03	0.75	0.86
11	A"	1007	969	9.44	8.83	0.75	0.86
12	A"	245	236	19.03	7.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.167	0.000
S2	-0.048	-0.673	0.000
H3	1.291	-0.826	0.000
H4	-1.097	1.475	0.000
H5	0.435	1.561	0.896
H6	0.435	1.561	-0.896

	C1	S2	H3	H4	H5	H6
C1		1.8405	2.4018	1.0928	1.0918	1.0918
S2	1.8405		1.3485	2.3905	2.4557	2.4557
H3	2.4018	1.3485		3.3166	2.6901	2.6901
H4	1.0928	2.3905	3.3166		1.7769	1.7769
H5	1.0918	2.4557	2.6901	1.7769		1.7920
H6	1.0918	2.4557	2.6901	1.7769	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.507	S2	C1	H4	106.362
S2	C1	H5	111.168	S2	C1	H6	111.168
H4	C1	H5	108.852	H4	C1	H6	108.852
H5	C1	H6	110.310

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B3LYP/3-21G*

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	-0.725
2	S	-0.070
3	H	0.123
4	H	0.228
5	H	0.222
6	H	0.222

	x	y	z	Total
	0.890	1.441	0.000	1.694
CHELPG
AIM
ESP

	x	y	z
x	3.699	-0.245	0.000
y	-0.245	4.558	0.000
z	0.000	0.000	2.713

<r²>	40.954
(<r²>)^1/2	6.400

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)