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	hartrees
Energy at 0K	-474.318224
Energy at 298.15K	-474.322023
HF Energy	-474.318224
Nuclear repulsion energy	91.708781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3048	7.94
2	A'	3133	3011	10.24
3	A'	3028	2911	0.53
4	A'	1530	1471	7.95
5	A'	1440	1384	21.15
6	A'	1400	1345	58.30
7	A'	1153	1108	38.05
8	A'	1106	1063	31.53
9	A'	825	793	0.29
10	A'	400	385	2.03
11	A"	3075	2956	3.61
12	A"	1523	1464	17.48
13	A"	1069	1028	1.28
14	A"	789	759	32.03
15	A"	158	152	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.647	0.000
C2	-1.487	0.741	0.000
S3	0.874	-0.769	0.000
H4	0.534	1.600	0.000
H5	-1.950	-0.248	0.000
H6	-1.824	1.309	0.881
H7	-1.824	1.309	-0.881

	C1	C2	S3	H4	H5	H6	H7
C1		1.4898	1.6642	1.0919	2.1459	2.1311	2.1311
C2	1.4898		2.8023	2.1961	1.0921	1.1011	1.1011
S3	1.6642	2.8023		2.3927	2.8716	3.5175	3.5175
H4	1.0919	2.1961	2.3927		3.0962	2.5346	2.5346
H5	2.1459	1.0921	2.8716	3.0962		1.7932	1.7932
H6	2.1311	1.1011	3.5175	2.5346	1.7932		1.7619
H7	2.1311	1.1011	3.5175	2.5346	1.7932	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.496	C1	C2	H6	109.770
C1	C2	H7	109.770	C2	C1	S3	125.276
C2	C1	H4	115.699	S3	C1	H4	119.025
H5	C2	H6	109.696	H5	C2	H7	109.696
H6	C2	H7	106.276

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3PW91/3-21G

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	-0.526
2	C	-0.660
3	S	0.163
4	H	0.264
5	H	0.256
6	H	0.251
7	H	0.251

	x	y	z	Total
	-1.892	2.188	0.000	2.892
CHELPG
AIM
ESP

	x	y	z
x	5.679	-2.176	0.000
y	-2.176	6.295	0.000
z	0.000	0.000	2.977

<r²>	75.289
(<r²>)^1/2	8.677

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)