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	hartrees
Energy at 0K	-532.151046
Energy at 298.15K
HF Energy	-532.151046
Nuclear repulsion energy	153.327497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3574	16.45
2	A	3456	3447	18.10
3	A	3078	3070	5.33
4	A	3001	2993	21.02
5	A	2951	2944	30.06
6	A	1627	1623	133.12
7	A	1474	1471	9.90
8	A	1458	1455	9.21
9	A	1378	1374	14.01
10	A	1345	1342	211.43
11	A	1285	1282	57.43
12	A	1020	1017	1.34
13	A	996	993	12.55
14	A	954	951	26.02
15	A	706	704	7.23
16	A	611	610	14.22
17	A	484	483	14.56
18	A	423	422	1.32
19	A	366	366	1.33
20	A	302	302	193.43
21	A	52	52	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	0.063	-0.014
S2	-1.381	-0.119	0.001
C3	1.251	-1.115	-0.000
N4	0.884	1.282	-0.001
H5	0.789	-1.989	-0.469
H6	2.197	-0.889	-0.518
H7	1.492	-1.382	1.041
H8	1.895	1.393	-0.005
H9	0.307	2.117	0.030

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6776	1.5225	1.3576	2.1607	2.1930	2.1569	2.0866	2.0552
S2	1.6776		2.8144	2.6632	2.9030	3.6967	3.3059	3.6074	2.8018
C3	1.5225	2.8144		2.4249	1.0938	1.1020	1.1016	2.5892	3.3678
N4	1.3576	2.6632	2.4249		3.3055	2.5890	2.9238	1.0164	1.0161
H5	2.1607	2.9030	1.0938	3.3055		1.7876	1.7725	3.5880	4.1646
H6	2.1930	3.6967	1.1020	2.5890	1.7876		1.7810	2.3580	3.5931
H7	2.1569	3.3059	1.1016	2.9238	1.7725	1.7810		2.9923	3.8301
H8	2.0866	3.6074	2.5892	1.0164	3.5880	2.3580	2.9923		1.7455
H9	2.0552	2.8018	3.3678	1.0161	4.1646	3.5931	3.8301	1.7455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.284	C1	C3	H6	112.364
C1	C3	H7	109.517	C1	N4	H8	122.373
C1	N4	H9	119.250	S2	C1	C3	123.084
S2	C1	N4	122.315	C3	C1	N4	114.575
H5	C3	H6	109.003	H5	C3	H7	107.687
H6	C3	H7	107.847	H8	N4	H9	118.369

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/6-311G*

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	0.090
2	S	-0.198
3	C	-0.631
4	N	-0.650
5	H	0.251
6	H	0.198
7	H	0.234
8	H	0.340
9	H	0.366

	x	y	z	Total
	4.494	1.558	0.093	4.757
CHELPG
AIM
ESP

	x	y	z
x	10.729	0.744	-0.031
y	0.744	7.298	0.017
z	-0.031	0.017	4.082

<r²>	110.888
(<r²>)^1/2	10.530

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)