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	hartrees
Energy at 0K	-438.692611
Energy at 298.15K	-438.696456
HF Energy	-438.692611
Nuclear repulsion energy	56.030501

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'	3175	3039	6.55	53.38	0.75	0.86
2	A'	3072	2941	24.75	149.85	0.00	0.00
3	A'	2711	2595	2.99	122.47	0.22	0.36
4	A'	1458	1396	7.66	4.12	0.75	0.86
5	A'	1339	1282	4.86	0.27	0.11	0.20
6	A'	1087	1041	9.85	2.09	0.71	0.83
7	A'	796	762	0.34	8.21	0.19	0.32
8	A'	722	691	2.47	15.02	0.19	0.32
9	A"	3176	3041	6.21	61.77	0.75	0.86
10	A"	1449	1387	5.03	3.76	0.75	0.86
11	A"	966	924	4.62	0.13	0.75	0.86
12	A"	232	222	12.91	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.158	0.000
S2	-0.048	-0.668	0.000
H3	1.293	-0.836	0.000
H4	-1.101	1.465	0.000
H5	0.434	1.554	0.900
H6	0.434	1.554	-0.900

	C1	S2	H3	H4	H5	H6
C1		1.8258	2.4031	1.0961	1.0951	1.0951
S2	1.8258		1.3519	2.3780	2.4449	2.4449
H3	2.4031	1.3519		3.3200	2.6940	2.6940
H4	1.0961	2.3780	3.3200		1.7813	1.7813
H5	1.0951	2.4449	2.6940	1.7813		1.7999
H6	1.0951	2.4449	2.6940	1.7813	1.7999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	97.141	S2	C1	H4	106.250
S2	C1	H5	111.180	S2	C1	H6	111.180
H4	C1	H5	108.774	H4	C1	H6	108.774
H5	C1	H6	110.536

All results from a given calculation for (Methanethiol cation)

using model chemistry: wB97X-D/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	0.268
2	S	0.106
3	H	0.055
4	H	-0.148
5	H	-0.140
6	H	-0.140

	x	y	z	Total
	0.763	1.470	0.000	1.656
CHELPG
AIM
ESP

	x	y	z
x	4.956	-0.166	0.000
y	-0.166	6.301	0.000
z	0.000	0.000	4.883

<r²>	40.731
(<r²>)^1/2	6.382