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	hartrees
Energy at 0K	-532.213261
Energy at 298.15K
HF Energy	-532.213261
Nuclear repulsion energy	154.250279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3584	37.41
2	A	3555	3450	42.31
3	A	3175	3081	1.82
4	A	3082	2991	9.62
5	A	3024	2934	19.38
6	A	1636	1588	163.36
7	A	1460	1416	9.31
8	A	1455	1412	18.04
9	A	1390	1349	97.73
10	A	1367	1327	157.32
11	A	1320	1281	46.57
12	A	1019	989	3.27
13	A	1013	983	21.34
14	A	988	959	11.01
15	A	731	709	7.88
16	A	615	597	7.80
17	A	510	495	6.41
18	A	424	412	1.25
19	A	377	366	2.13
20	A	351	341	154.38
21	A	48	46	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.058	-0.005
S2	-1.373	-0.119	0.000
C3	1.245	-1.108	-0.000
N4	0.876	1.273	0.001
H5	0.699	-2.046	-0.119
H6	1.982	-1.010	-0.812
H7	1.798	-1.135	0.952
H8	1.881	1.380	-0.009
H9	0.299	2.103	0.009

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6665	1.5109	1.3515	2.1479	2.1626	2.1513	2.0726	2.0450
S2	1.6665		2.7984	2.6448	2.8320	3.5652	3.4624	3.5822	2.7808
C3	1.5109	2.7984		2.4098	1.0920	1.1012	1.1014	2.5678	3.3475
N4	1.3515	2.6448	2.4098		3.3265	2.6646	2.7483	1.0106	1.0105
H5	2.1479	2.8320	1.0920	3.3265		1.7895	1.7843	3.6259	4.1705
H6	2.1626	3.5652	1.1012	2.6646	1.7895		1.7786	2.5232	3.6329
H7	2.1513	3.4624	1.1014	2.7483	1.7843	1.7786		2.6935	3.6905
H8	2.0726	3.5822	2.5678	1.0106	3.6259	2.5232	2.6935		1.7393
H9	2.0450	2.7808	3.3475	1.0105	4.1705	3.6329	3.6905	1.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.175	C1	C3	H6	110.790
C1	C3	H7	109.884	C1	N4	H8	122.000
C1	N4	H9	119.242	S2	C1	C3	123.377
S2	C1	N4	122.059	C3	C1	N4	114.561
H5	C3	H6	109.358	H5	C3	H7	108.873
H6	C3	H7	107.703	H8	N4	H9	118.756

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/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	0.168
2	S	-0.260
3	C	0.809
4	N	0.061
5	H	-0.227
6	H	-0.190
7	H	-0.150
8	H	-0.137
9	H	-0.075

	x	y	z	Total
	4.358	1.356	0.010	4.565
CHELPG
AIM
ESP

	x	y	z
x	11.593	0.569	0.008
y	0.569	9.034	-0.012
z	0.008	-0.012	6.456

<r²>	109.747
(<r²>)^1/2	10.476

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)