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	hartrees
Energy at 0K	-476.786483
Energy at 298.15K	-476.790255
HF Energy	-476.786483
Nuclear repulsion energy	92.960074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3029	8.34
2	A'	3112	2972	17.84
3	A'	3041	2905	3.64
4	A'	1493	1426	7.99
5	A'	1406	1342	62.76
6	A'	1396	1334	18.36
7	A'	1180	1127	47.57
8	A'	1098	1048	7.89
9	A'	845	807	0.77
10	A'	403	385	1.83
11	A"	3101	2962	6.29
12	A"	1474	1408	12.79
13	A"	1050	1003	4.41
14	A"	771	736	14.22
15	A"	139	133	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.619	0.000
C2	-1.488	0.713	0.000
S3	0.875	-0.741	0.000
H4	0.515	1.581	0.000
H5	-1.954	-0.271	0.000
H6	-1.818	1.277	0.878
H7	-1.818	1.277	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4911	1.6168	1.0917	2.1465	2.1233	2.1233
C2	1.4911		2.7748	2.1830	1.0884	1.0942	1.0942
S3	1.6168	2.7748		2.3499	2.8677	3.4776	3.4776
H4	1.0917	2.1830	2.3499		3.0859	2.5109	2.5109
H5	2.1465	1.0884	2.8677	3.0859		1.7844	1.7844
H6	2.1233	1.0942	3.4776	2.5109	1.7844		1.7562
H7	2.1233	1.0942	3.4776	2.5109	1.7844	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.682	C1	C2	H6	109.468
C1	C2	H7	109.468	C2	C1	S3	126.415
C2	C1	H4	114.499	S3	C1	H4	119.086
H5	C2	H6	109.678	H5	C2	H7	109.678
H6	C2	H7	106.741

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/TZVP

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	-0.177
2	C	-0.313
3	S	-0.094
4	H	0.162
5	H	0.143
6	H	0.140
7	H	0.140

	x	y	z	Total
	-1.739	1.962	0.000	2.622
CHELPG
AIM
ESP

	x	y	z
x	6.776	-2.073	0.000
y	-2.073	7.290	0.000
z	0.000	0.000	4.125

<r²>	73.914
(<r²>)^1/2	8.597

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)