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	hartrees
Energy at 0K	-438.702675
Energy at 298.15K	-438.706569
HF Energy	-438.702675
Nuclear repulsion energy	56.358686

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'	3192	3053	5.76	66.70	0.75	0.86
2	A'	3090	2956	26.72	123.70	0.00	0.00
3	A'	2733	2615	10.26	141.64	0.33	0.50
4	A'	1491	1427	9.91	12.61	0.75	0.86
5	A'	1378	1318	6.50	2.36	0.71	0.83
6	A'	1109	1061	22.09	11.24	0.73	0.84
7	A'	811	776	1.20	9.87	0.39	0.56
8	A'	731	699	2.15	14.23	0.24	0.38
9	A"	3187	3048	6.91	77.71	0.75	0.86
10	A"	1480	1416	6.67	11.99	0.75	0.86
11	A"	984	942	6.37	2.91	0.75	0.86
12	A"	262	251	20.23	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.048	1.150	0.000
S2	-0.048	-0.665	0.000
H3	1.284	-0.826	0.000
H4	-1.093	1.457	0.000
H5	0.429	1.552	0.893
H6	0.429	1.552	-0.893

	C1	S2	H3	H4	H5	H6
C1		1.8149	2.3831	1.0894	1.0891	1.0891
S2	1.8149		1.3416	2.3649	2.4370	2.4370
H3	2.3831	1.3416		3.2957	2.6802	2.6802
H4	1.0894	2.3649	3.2957		1.7673	1.7673
H5	1.0891	2.4370	2.6802	1.7673		1.7858
H6	1.0891	2.4370	2.6802	1.7673	1.7858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H3	96.903	S2	C1	H4	106.334
S2	C1	H5	111.654	S2	C1	H6	111.654
H4	C1	H5	108.440	H4	C1	H6	108.440
H5	C1	H6	110.146

All results from a given calculation for CH₃SH (Methanethiol)

using model chemistry: B1B95/6-31+G**

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	-0.592
2	S	-0.057
3	H	0.071
4	H	0.194
5	H	0.192
6	H	0.192

	x	y	z	Total
	0.927	1.502	0.000	1.765
CHELPG
AIM
ESP

	x	y	z
x	4.060	-0.205	0.000
y	-0.205	5.261	0.000
z	0.000	0.000	4.073

<r²>	40.460
(<r²>)^1/2	6.361

All results from a given calculation for CH3SH (Methanethiol)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₃SH (Methanethiol)