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	hartrees
Energy at 0K	-476.508175
Energy at 298.15K	-476.511916
HF Energy	-476.508175
Nuclear repulsion energy	91.989567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3070	6.13
2	A'	2982	2965	30.69
3	A'	2947	2930	3.26
4	A'	1404	1396	8.99
5	A'	1316	1308	84.29
6	A'	1306	1298	5.83
7	A'	1142	1136	34.58
8	A'	1037	1031	7.13
9	A'	816	811	1.82
10	A'	383	381	2.18
11	A"	3008	2991	3.67
12	A"	1385	1377	10.08
13	A"	985	979	1.59
14	A"	736	732	12.77
15	A"	172	171	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.627	0.000
C2	-1.491	0.728	0.000
S3	0.878	-0.756	0.000
H4	0.530	1.606	0.000
H5	-1.974	-0.267	0.000
H6	-1.829	1.311	0.886
H7	-1.829	1.311	-0.886

	C1	C2	S3	H4	H5	H6	H7
C1		1.4940	1.6382	1.1127	2.1666	2.1444	2.1444
C2	1.4940		2.7948	2.2032	1.1056	1.1133	1.1133
S3	1.6382	2.7948		2.3868	2.8931	3.5192	3.5192
H4	1.1127	2.2032	2.3868		3.1263	2.5375	2.5375
H5	2.1666	1.1056	2.8931	3.1263		1.8150	1.8150
H6	2.1444	1.1133	3.5192	2.5375	1.8150		1.7719
H7	2.1444	1.1133	3.5192	2.5375	1.8150	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	112.040	C1	C2	H6	109.801
C1	C2	H7	109.801	C2	C1	S3	126.263
C2	C1	H4	114.595	S3	C1	H4	119.141
H5	C2	H6	109.765	H5	C2	H7	109.765
H6	C2	H7	105.460

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/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	-0.117
2	C	-0.019
3	S	-0.105
4	H	0.058
5	H	0.053
6	H	0.065
7	H	0.065

	x	y	z	Total
	-1.625	1.803	0.000	2.427
CHELPG
AIM
ESP

	x	y	z
x	6.718	-2.071	0.000
y	-2.071	6.848	0.000
z	0.000	0.000	3.544

<r²>	74.850
(<r²>)^1/2	8.652

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)