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	hartrees
Energy at 0K	-476.726161
Energy at 298.15K	-476.729968
HF Energy	-476.726161
Nuclear repulsion energy	92.786215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	4.60
2	A'	3121	3121	18.21
3	A'	3050	3050	3.37
4	A'	1463	1463	11.07
5	A'	1384	1384	72.98
6	A'	1360	1360	12.57
7	A'	1185	1185	28.77
8	A'	1083	1083	6.32
9	A'	854	854	1.83
10	A'	395	395	2.27
11	A"	3122	3122	4.09
12	A"	1439	1439	11.17
13	A"	1034	1034	2.52
14	A"	752	752	14.93
15	A"	175	175	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.623	0.000
C2	-1.491	0.704	0.000
S3	0.877	-0.738	0.000
H4	0.519	1.594	0.000
H5	-1.945	-0.294	0.000
H6	-1.830	1.271	0.883
H7	-1.830	1.271	-0.883

	C1	C2	S3	H4	H5	H6	H7
C1		1.4933	1.6188	1.1013	2.1504	2.1328	2.1328
C2	1.4933		2.7726	2.1982	1.0963	1.1025	1.1025
S3	1.6188	2.7726		2.3594	2.8572	3.4846	3.4846
H4	1.1013	2.1982	2.3594		3.1043	2.5302	2.5302
H5	2.1504	1.0963	2.8572	3.1043		1.8000	1.8000
H6	2.1328	1.1025	3.4846	2.5302	1.8000		1.7660
H7	2.1328	1.1025	3.4846	2.5302	1.8000	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.359	C1	C2	H6	109.573
C1	C2	H7	109.573	C2	C1	S3	125.930
C2	C1	H4	114.986	S3	C1	H4	119.084
H5	C2	H6	109.893	H5	C2	H7	109.893
H6	C2	H7	106.426

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: M06-2X/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	-0.143
2	C	-0.045
3	S	-0.086
4	H	0.070
5	H	0.062
6	H	0.071
7	H	0.071

	x	y	z	Total
	-1.564	1.766	0.000	2.359
CHELPG
AIM
ESP

	x	y	z
x	6.321	-1.979	0.000
y	-1.979	6.598	0.000
z	0.000	0.000	3.458

<r²>	73.852
(<r²>)^1/2	8.594

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: M06-2X/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)