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	hartrees
Energy at 0K	-532.218957
Energy at 298.15K
HF Energy	-532.218957
Nuclear repulsion energy	154.254563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3552	30.38
2	A	3533	3417	31.39
3	A	3171	3068	3.60
4	A	3082	2981	13.61
5	A	3020	2922	22.89
6	A	1636	1582	159.40
7	A	1476	1428	8.42
8	A	1468	1420	13.26
9	A	1393	1348	87.30
10	A	1373	1328	151.00
11	A	1321	1277	48.62
12	A	1021	987	5.07
13	A	1010	977	19.89
14	A	982	950	8.53
15	A	731	707	7.27
16	A	619	599	5.73
17	A	500	484	7.77
18	A	411	398	1.22
19	A	365	353	2.27
20	A	330	319	150.76
21	A	32	31	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	0.058	-0.007
S2	-1.372	-0.120	0.000
C3	1.247	-1.108	-0.001
N4	0.873	1.275	-0.001
H5	0.704	-2.038	-0.185
H6	2.029	-0.977	-0.765
H7	1.740	-1.173	0.982
H8	1.880	1.385	-0.002
H9	0.293	2.103	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6657	1.5113	1.3522	2.1447	2.1651	2.1475	2.0749	2.0457
S2	1.6657		2.7983	2.6431	2.8324	3.5891	3.4289	3.5826	2.7772
C3	1.5113	2.7983		2.4119	1.0922	1.1013	1.1015	2.5720	3.3499
N4	1.3522	2.6431	2.4119		3.3223	2.6439	2.7768	1.0121	1.0118
H5	2.1447	2.8324	1.0922	3.3223		1.7929	1.7844	3.6236	4.1666
H6	2.1651	3.5891	1.1013	2.6439	1.7929		1.7810	2.4868	3.6218
H7	2.1475	3.4289	1.1015	2.7768	1.7844	1.7810		2.7441	3.7092
H8	2.0749	3.5826	2.5720	1.0121	3.6236	2.4868	2.7441		1.7421
H9	2.0457	2.7772	3.3499	1.0118	4.1666	3.6218	3.7092	1.7421

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.879	C1	C3	H6	110.955
C1	C3	H7	109.556	C1	N4	H8	122.052
C1	N4	H9	119.142	S2	C1	C3	123.403
S2	C1	N4	121.939	C3	C1	N4	114.653
H5	C3	H6	109.640	H5	C3	H7	108.860
H6	C3	H7	107.902	H8	N4	H9	118.800

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/aug-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	0.259
2	S	-0.262
3	C	0.402
4	N	-0.128
5	H	-0.092
6	H	-0.081
7	H	-0.016
8	H	-0.067
9	H	-0.016

	x	y	z	Total
	4.389	1.401	0.045	4.607
CHELPG
AIM
ESP

	x	y	z
x	11.532	0.576	0.009
y	0.576	9.083	-0.016
z	0.009	-0.016	6.431

<r²>	109.505
(<r²>)^1/2	10.464

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)