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	hartrees
Energy at 0K	-532.195037
Energy at 298.15K
HF Energy	-532.195037
Nuclear repulsion energy	154.223730

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3574	36.87
2	A	3543	3437	38.87
3	A	3175	3080	1.73
4	A	3084	2991	12.97
5	A	3023	2932	19.29
6	A	1610	1562	175.43
7	A	1458	1414	11.53
8	A	1453	1410	20.69
9	A	1398	1356	120.19
10	A	1371	1329	73.38
11	A	1321	1281	39.68
12	A	1020	990	2.59
13	A	1009	978	16.47
14	A	987	957	9.37
15	A	734	712	6.57
16	A	623	605	8.37
17	A	507	492	4.54
18	A	424	412	1.43
19	A	376	365	2.90
20	A	275	267	155.11
21	A	33	32	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.060	-0.007
S2	-1.372	-0.121	0.000
C3	1.247	-1.106	-0.001
N4	0.874	1.274	-0.001
H5	0.710	-2.043	-0.182
H6	2.030	-0.978	-0.768
H7	1.748	-1.171	0.981
H8	1.882	1.381	0.001
H9	0.291	2.103	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6651	1.5127	1.3503	2.1532	2.1698	2.1538	2.0740	2.0430
S2	1.6651		2.7982	2.6442	2.8400	3.5918	3.4354	3.5839	2.7769
C3	1.5127	2.7982		2.4089	1.0950	1.1041	1.1043	2.5669	3.3481
N4	1.3503	2.6442	2.4089		3.3260	2.6444	2.7763	1.0132	1.0136
H5	2.1532	2.8400	1.0950	3.3260		1.7944	1.7865	3.6236	4.1718
H6	2.1698	3.5918	1.1041	2.6444	1.7944		1.7822	2.4851	3.6236
H7	2.1538	3.4354	1.1043	2.7763	1.7865	1.7822		2.7375	3.7106
H8	2.0740	3.5839	2.5669	1.0132	3.6236	2.4851	2.7375		1.7467
H9	2.0430	2.7769	3.3481	1.0136	4.1718	3.6236	3.7106	1.7467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.291	C1	C3	H6	111.067
C1	C3	H7	109.786	C1	N4	H8	122.042
C1	N4	H9	118.908	S2	C1	C3	123.343
S2	C1	N4	122.195	C3	C1	N4	114.456
H5	C3	H6	109.374	H5	C3	H7	108.644
H6	C3	H7	107.609	H8	N4	H9	119.041

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/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	-0.096
2	S	-0.272
3	C	0.042
4	N	-0.004
5	H	0.053
6	H	0.034
7	H	0.051
8	H	0.088
9	H	0.105

	x	y	z	Total
	4.297	1.535	0.068	4.563
CHELPG
AIM
ESP

	x	y	z
x	9.758	0.630	-0.015
y	0.630	6.645	0.010
z	-0.015	0.010	3.894

<r²>	109.095
(<r²>)^1/2	10.445

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)