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	hartrees
Energy at 0K	-532.247485
Energy at 298.15K
HF Energy	-532.247485
Nuclear repulsion energy	154.642863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3547	33.94
2	A	3548	3419	38.75
3	A	3149	3035	4.20
4	A	3091	2979	16.56
5	A	3029	2919	22.83
6	A	1645	1585	156.99
7	A	1507	1453	10.31
8	A	1486	1432	11.74
9	A	1410	1359	18.56
10	A	1384	1334	225.61
11	A	1325	1277	53.57
12	A	1044	1006	1.39
13	A	1016	979	14.17
14	A	979	943	26.48
15	A	735	708	7.03
16	A	634	611	10.31
17	A	495	477	10.44
18	A	423	408	1.05
19	A	365	352	5.74
20	A	358	345	167.04
21	A	65	63	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.062	-0.012
S2	-1.367	-0.115	0.000
C3	1.236	-1.111	-0.001
N4	0.880	1.271	-0.000
H5	0.820	-1.927	-0.588
H6	2.225	-0.849	-0.387
H7	1.350	-1.465	1.028
H8	1.884	1.375	-0.009
H9	0.306	2.100	0.028

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6633	1.5091	1.3467	2.1382	2.1749	2.1318	2.0676	2.0384
S2	1.6633		2.7872	2.6406	2.9006	3.6875	3.2034	3.5763	2.7759
C3	1.5091	2.7872		2.4080	1.0879	1.0944	1.0939	2.5689	3.3430
N4	1.3467	2.6406	2.4080		3.2518	2.5400	2.9597	1.0088	1.0093
H5	2.1382	2.9006	1.0879	3.2518		1.7828	1.7623	3.5170	4.1060
H6	2.1749	3.6875	1.0944	2.5400	1.7828		1.7747	2.2814	3.5431
H7	2.1318	3.2034	1.0939	2.9597	1.7623	1.7747		3.0699	3.8467
H8	2.0676	3.5763	2.5689	1.0088	3.5170	2.2814	3.0699		1.7370
H9	2.0384	2.7759	3.3430	1.0093	4.1060	3.5431	3.8467	1.7370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.776	C1	C3	H6	112.338
C1	C3	H7	108.918	C1	N4	H8	122.094
C1	N4	H9	119.108	S2	C1	C3	122.871
S2	C1	N4	122.272	C3	C1	N4	114.837
H5	C3	H6	109.561	H5	C3	H7	107.744
H6	C3	H7	108.384	H8	N4	H9	118.795

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: TPSSh/TZVP

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	-0.003
2	S	-0.274
3	C	-0.290
4	N	-0.310
5	H	0.146
6	H	0.094
7	H	0.148
8	H	0.236
9	H	0.253

	x	y	z	Total
	4.427	1.432	0.089	4.653
CHELPG
AIM
ESP

	x	y	z
x	10.453	0.774	-0.007
y	0.774	7.372	-0.017
z	-0.007	-0.017	4.840

<r²>	108.848
(<r²>)^1/2	10.433

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)