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	hartrees
Energy at 0K	-476.543643
Energy at 298.15K	-476.547440
HF Energy	-476.406628
Nuclear repulsion energy	92.572495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3038	7.88
2	A'	3127	2978	22.13
3	A'	3059	2914	5.50
4	A'	1504	1433	5.88
5	A'	1417	1350	30.36
6	A'	1401	1334	45.25
7	A'	1177	1121	37.14
8	A'	1097	1045	6.59
9	A'	837	797	0.51
10	A'	399	380	1.26
11	A"	3120	2972	7.41
12	A"	1496	1424	11.09
13	A"	1058	1007	6.06
14	A"	774	737	15.63
15	A"	162	154	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.624	0.000
C2	-1.492	0.720	0.000
S3	0.877	-0.747	0.000
H4	0.522	1.583	0.000
H5	-1.958	-0.264	0.000
H6	-1.825	1.284	0.878
H7	-1.825	1.284	-0.878

	C1	C2	S3	H4	H5	H6	H7
C1		1.4952	1.6277	1.0921	2.1498	2.1302	2.1302
C2	1.4952		2.7872	2.1910	1.0889	1.0953	1.0953
S3	1.6277	2.7872		2.3574	2.8763	3.4929	3.4929
H4	1.0921	2.1910	2.3574		3.0921	2.5236	2.5236
H5	2.1498	1.0889	2.8763	3.0921		1.7846	1.7846
H6	2.1302	1.0953	3.4929	2.5236	1.7846		1.7563
H7	2.1302	1.0953	3.4929	2.5236	1.7846	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.628	C1	C2	H6	109.664
C1	C2	H7	109.664	C2	C1	S3	126.322
C2	C1	H4	114.842	S3	C1	H4	118.836
H5	C2	H6	109.580	H5	C2	H7	109.580
H6	C2	H7	106.594

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/6-31+G**

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	-0.016
2	C	-0.470
3	S	-0.198
4	H	0.174
5	H	0.178
6	H	0.166
7	H	0.166

	x	y	z
x	7.179	-1.838	0.000
y	-1.838	7.489	0.000
z	0.000	0.000	4.353

<r²>	74.740
(<r²>)^1/2	8.645

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)