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	hartrees
Energy at 0K	-532.263188
Energy at 298.15K
HF Energy	-532.263188
Nuclear repulsion energy	155.026330

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3571	37.56
2	A	3562	3446	42.38
3	A	3161	3058	1.64
4	A	3071	2971	9.53
5	A	3022	2924	18.80
6	A	1639	1586	152.53
7	A	1489	1441	8.67
8	A	1480	1432	10.25
9	A	1404	1358	35.60
10	A	1376	1332	242.20
11	A	1323	1280	42.72
12	A	1038	1004	0.77
13	A	1021	987	22.40
14	A	988	956	18.71
15	A	732	708	7.81
16	A	615	595	5.68
17	A	516	499	3.85
18	A	427	413	1.26
19	A	377	365	2.07
20	A	346	335	157.04
21	A	49	48	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.060	-0.007
S2	-1.365	-0.119	0.000
C3	1.238	-1.104	-0.001
N4	0.872	1.268	-0.001
H5	0.706	-2.032	-0.175
H6	2.010	-0.981	-0.764
H7	1.737	-1.165	0.970
H8	1.873	1.371	-0.002
H9	0.301	2.096	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6560	1.5067	1.3454	2.1406	2.1554	2.1387	2.0622	2.0363
S2	1.6560		2.7840	2.6326	2.8251	3.5668	3.4151	3.5643	2.7711
C3	1.5067	2.7840		2.4001	1.0837	1.0927	1.0930	2.5546	3.3342
N4	1.3454	2.6326	2.4001		3.3085	2.6331	2.7587	1.0057	1.0060
H5	2.1406	2.8251	1.0837	3.3085		1.7758	1.7679	3.6009	4.1516
H6	2.1554	3.5668	1.0927	2.6331	1.7758		1.7651	2.4753	3.6052
H7	2.1387	3.4151	1.0930	2.7587	1.7679	1.7651		2.7189	3.6880
H8	2.0622	3.5643	2.5546	1.0057	3.6009	2.4753	2.7189		1.7314
H9	2.0363	2.7711	3.3342	1.0060	4.1516	3.6052	3.6880	1.7314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.378	C1	C3	H6	111.030
C1	C3	H7	109.679	C1	N4	H8	121.925
C1	N4	H9	119.290	S2	C1	C3	123.273
S2	C1	N4	122.247	C3	C1	N4	114.475
H5	C3	H6	109.357	H5	C3	H7	108.613
H6	C3	H7	107.713	H8	N4	H9	118.779

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.280
2	S	-0.367
3	C	-0.526
4	N	-0.176
5	H	0.252
6	H	0.206
7	H	0.218
8	H	0.057
9	H	0.056

	x	y	z	Total
	4.311	1.342	0.042	4.515
CHELPG
AIM
ESP

	x	y	z
x	11.499	0.554	0.010
y	0.554	9.152	-0.016
z	0.010	-0.016	6.556

<r²>	108.807
(<r²>)^1/2	10.431

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)