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	hartrees
Energy at 0K	-532.182093
Energy at 298.15K
HF Energy	-532.182093
Nuclear repulsion energy	154.957112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3585	40.93
2	A	3599	3449	47.41
3	A	3209	3075	1.54
4	A	3124	2993	8.11
5	A	3053	2925	16.60
6	A	1643	1575	189.32
7	A	1465	1404	23.74
8	A	1460	1400	24.38
9	A	1411	1353	123.95
10	A	1378	1321	117.93
11	A	1334	1278	37.37
12	A	1024	981	11.75
13	A	1015	972	12.25
14	A	996	955	5.84
15	A	749	718	7.88
16	A	624	598	7.30
17	A	513	492	6.42
18	A	424	407	1.26
19	A	377	362	2.34
20	A	352	337	156.48
21	A	51	49	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.058	-0.007
S2	-1.365	-0.118	0.000
C3	1.237	-1.104	-0.001
N4	0.872	1.268	-0.001
H5	0.694	-2.034	-0.175
H6	2.013	-0.982	-0.769
H7	1.737	-1.165	0.976
H8	1.875	1.373	-0.001
H9	0.294	2.094	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6585	1.5031	1.3450	2.1388	2.1570	2.1390	2.0638	2.0355
S2	1.6585		2.7825	2.6318	2.8182	3.5706	3.4168	3.5665	2.7650
C3	1.5031	2.7825		2.4000	1.0906	1.0992	1.0995	2.5582	3.3340
N4	1.3450	2.6318	2.4000		3.3114	2.6368	2.7609	1.0081	1.0082
H5	2.1388	2.8182	1.0906	3.3114		1.7890	1.7802	3.6102	4.1516
H6	2.1570	3.5706	1.0992	2.6368	1.7890		1.7768	2.4809	3.6101
H7	2.1390	3.4168	1.0995	2.7609	1.7802	1.7768		2.7232	3.6905
H8	2.0638	3.5665	2.5582	1.0081	3.6102	2.4809	2.7232		1.7372
H9	2.0355	2.7650	3.3340	1.0082	4.1516	3.6101	3.6905	1.7372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.079	C1	C3	H6	111.014
C1	C3	H7	109.566	C1	N4	H8	121.924
C1	N4	H9	119.073	S2	C1	C3	123.232
S2	C1	N4	122.035	C3	C1	N4	114.727
H5	C3	H6	109.558	H5	C3	H7	108.744
H6	C3	H7	107.822	H8	N4	H9	118.997

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/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	0.194
2	S	-0.234
3	C	0.400
4	N	-0.132
5	H	-0.082
6	H	-0.063
7	H	0.001
8	H	-0.067
9	H	-0.017

	x	y	z	Total
	4.429	1.370	0.047	4.636
CHELPG
AIM
ESP

	x	y	z
x	11.304	0.555	0.009
y	0.555	8.815	-0.016
z	0.009	-0.016	6.343

<r²>	108.609
(<r²>)^1/2	10.422

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)