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	hartrees
Energy at 0K	-531.934492
Energy at 298.15K
HF Energy	-531.934492
Nuclear repulsion energy	155.299202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3592	30.84
2	A	3611	3465	44.77
3	A	3188	3059	3.59
4	A	3118	2992	16.84
5	A	3053	2929	20.00
6	A	1685	1617	180.02
7	A	1510	1449	21.56
8	A	1492	1432	21.80
9	A	1426	1368	158.02
10	A	1409	1352	96.49
11	A	1352	1297	60.38
12	A	1047	1004	2.43
13	A	1025	984	7.35
14	A	1007	966	28.35
15	A	754	724	9.18
16	A	640	614	19.03
17	A	507	486	12.06
18	A	438	420	1.13
19	A	380	365	3.84
20	A	359	344	211.21
21	A	52	50	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.063	-0.015
S2	-1.362	-0.114	0.001
C3	1.228	-1.105	-0.001
N4	0.878	1.263	-0.002
H5	0.763	-1.972	-0.463
H6	2.170	-0.884	-0.513
H7	1.460	-1.365	1.037
H8	1.879	1.364	0.000
H9	0.309	2.092	0.033

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6544	1.5027	1.3397	2.1383	2.1696	2.1290	2.0594	2.0303
S2	1.6544		2.7735	2.6294	2.8608	3.6516	3.2567	3.5620	2.7681
C3	1.5027	2.7735		2.3937	1.0873	1.0947	1.0946	2.5534	3.3270
N4	1.3397	2.6294	2.3937		3.2696	2.5575	2.8853	1.0059	1.0063
H5	2.1383	2.8608	1.0873	3.2696		1.7792	1.7625	3.5481	4.1196
H6	2.1696	3.6516	1.0947	2.5575	1.7792		1.7713	2.3244	3.5525
H7	2.1290	3.2567	1.0946	2.8853	1.7625	1.7713		2.9494	3.7800
H8	2.0594	3.5620	2.5534	1.0059	3.5481	2.3244	2.9494		1.7306
H9	2.0303	2.7681	3.3270	1.0063	4.1196	3.5525	3.7800	1.7306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.262	C1	C3	H6	112.339
C1	C3	H7	109.094	C1	N4	H8	122.155
C1	N4	H9	119.186	S2	C1	C3	122.853
S2	C1	N4	122.505	C3	C1	N4	114.615
H5	C3	H6	109.249	H5	C3	H7	107.756
H6	C3	H7	108.010	H8	N4	H9	118.637

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/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	0.089
2	S	-0.199
3	C	-0.707
4	N	-0.724
5	H	0.281
6	H	0.228
7	H	0.265
8	H	0.370
9	H	0.397

	x	y	z	Total
	4.654	1.520	0.114	4.897
CHELPG
AIM
ESP

	x	y	z
x	10.174	0.705	-0.028
y	0.705	6.762	0.009
z	-0.028	0.009	3.979

<r²>	108.235
(<r²>)^1/2	10.404

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)