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	hartrees
Energy at 0K	-476.855561
Energy at 298.15K	-476.859375
HF Energy	-476.855561
Nuclear repulsion energy	93.019136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3021	9.09
2	A'	3060	2954	24.68
3	A'	3007	2903	4.03
4	A'	1479	1428	5.51
5	A'	1390	1342	5.92
6	A'	1381	1333	72.39
7	A'	1161	1121	47.42
8	A'	1086	1048	6.31
9	A'	833	804	1.11
10	A'	396	382	2.11
11	A"	3050	2944	7.34
12	A"	1470	1420	8.75
13	A"	1049	1013	3.64
14	A"	771	745	12.76
15	A"	174	168	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	-1.487	0.712	0.000
S3	0.876	-0.740	0.000
H4	0.514	1.580	0.000
H5	-1.955	-0.270	0.000
H6	-1.822	1.278	0.875
H7	-1.822	1.278	-0.875

	C1	C2	S3	H4	H5	H6	H7
C1		1.4904	1.6150	1.0912	2.1467	2.1266	2.1266
C2	1.4904		2.7732	2.1816	1.0872	1.0947	1.0947
S3	1.6150	2.7732		2.3476	2.8692	3.4807	3.4807
H4	1.0912	2.1816	2.3476		3.0849	2.5127	2.5127
H5	2.1467	1.0872	2.8692	3.0849		1.7832	1.7832
H6	2.1266	1.0947	3.4807	2.5127	1.7832		1.7499
H7	2.1266	1.0947	3.4807	2.5127	1.7832	1.7499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.830	C1	C2	H6	109.746
C1	C2	H7	109.746	C2	C1	S3	126.469
C2	C1	H4	114.467	S3	C1	H4	119.065
H5	C2	H6	109.620	H5	C2	H7	109.620
H6	C2	H7	106.115

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B3LYP/cc-pV(T+d)Z

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	-0.114
2	C	-0.235
3	S	-0.122
4	H	0.141
5	H	0.114
6	H	0.108
7	H	0.108

	x	y	z	Total
	-1.626	1.830	0.000	2.448
CHELPG
AIM
ESP

	x	y	z
x	7.284	-1.937	0.000
y	-1.937	7.301	0.000
z	0.000	0.000	4.316

<r²>	73.975
(<r²>)^1/2	8.601

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B3LYP/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)