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	hartrees
Energy at 0K	-438.729248
Energy at 298.15K	-438.733096
HF Energy	-438.729248
Nuclear repulsion energy	55.828470

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'	3146	3043	9.66	58.72	0.75	0.86
2	A'	3049	2949	27.96	161.54	0.00	0.01
3	A'	2671	2584	5.45	130.41	0.22	0.37
4	A'	1467	1419	6.29	4.70	0.75	0.86
5	A'	1330	1287	9.13	0.13	0.18	0.30
6	A'	1082	1047	9.17	2.27	0.70	0.82
7	A'	785	759	0.29	7.94	0.20	0.33
8	A'	698	675	2.84	14.82	0.18	0.31
9	A"	3145	3042	9.76	70.79	0.75	0.86
10	A"	1457	1410	3.49	4.30	0.75	0.86
11	A"	957	925	3.81	0.16	0.75	0.86
12	A"	247	239	11.42	0.26	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.165	0.000
S2	-0.048	-0.671	0.000
H3	1.297	-0.834	0.000
H4	-1.103	1.464	0.000
H5	0.435	1.557	0.902
H6	0.435	1.557	-0.902

	C1	S2	H3	H4	H5	H6
C1		1.8358	2.4093	1.0965	1.0957	1.0957
S2	1.8358		1.3556	2.3813	2.4516	2.4516
H3	2.4093	1.3556		3.3230	2.6967	2.6967
H4	1.0965	2.3813	3.3230		1.7854	1.7854
H5	1.0957	2.4516	2.6967	1.7854		1.8037
H6	1.0957	2.4516	2.6967	1.7854	1.8037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.891	S2	C1	H4	105.830
S2	C1	H5	110.970	S2	C1	H6	110.970
H4	C1	H5	109.064	H4	C1	H6	109.064
H5	C1	H6	110.790

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: TPSSh/aug-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	0.226
2	S	0.017
3	H	0.118
4	H	-0.127
5	H	-0.117
6	H	-0.117

	x	y	z	Total
	0.717	1.450	0.000	1.618
CHELPG
AIM
ESP

	x	y	z
x	4.998	-0.170	0.000
y	-0.170	6.419	0.000
z	0.000	0.000	4.945

<r²>	40.966
(<r²>)^1/2	6.400

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)