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	hartrees
Energy at 0K	-529.382635
Energy at 298.15K
HF Energy	-529.382635
Nuclear repulsion energy	153.234731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3501	39.94
2	A	3513	3377	56.12
3	A	3199	3075	0.59
4	A	3107	2986	9.67
5	A	3048	2930	10.38
6	A	1686	1620	141.32
7	A	1548	1488	14.18
8	A	1535	1475	11.05
9	A	1444	1388	33.29
10	A	1429	1373	191.86
11	A	1344	1292	66.01
12	A	1075	1034	5.51
13	A	1052	1012	7.23
14	A	985	947	19.99
15	A	706	678	141.26
16	A	703	676	38.46
17	A	558	536	99.92
18	A	507	487	35.32
19	A	425	408	2.17
20	A	372	357	2.26
21	A	37	36	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.305	0.064	-0.007
S2	-1.390	-0.108	0.000
C3	1.238	-1.123	-0.000
N4	0.903	1.267	-0.000
H5	0.671	-2.038	-0.172
H6	2.010	-1.020	-0.775
H7	1.737	-1.195	0.976
H8	1.913	1.365	-0.001
H9	0.327	2.104	0.013

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7039	1.5105	1.3431	2.1400	2.1613	2.1457	2.0685	2.0402
S2	1.7039		2.8172	2.6736	2.8282	3.6044	3.4514	3.6172	2.8011
C3	1.5105	2.8172		2.4142	1.0894	1.0983	1.0989	2.5787	3.3539
N4	1.3431	2.6736	2.4142		3.3175	2.6565	2.7769	1.0155	1.0157
H5	2.1400	2.8282	1.0894	3.3175		1.7865	1.7793	3.6266	4.1603
H6	2.1613	3.6044	1.0983	2.6565	1.7865		1.7803	2.5091	3.6349
H7	2.1457	3.4514	1.0989	2.7769	1.7793	1.7803		2.7459	3.7148
H8	2.0685	3.6172	2.5787	1.0155	3.6266	2.5091	2.7459		1.7498
H9	2.0402	2.8011	3.3539	1.0157	4.1603	3.6349	3.7148	1.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.735	C1	C3	H6	110.897
C1	C3	H7	109.620	C1	N4	H8	121.950
C1	N4	H9	119.095	S2	C1	C3	122.320
S2	C1	N4	122.237	C3	C1	N4	115.436
H5	C3	H6	109.500	H5	C3	H7	108.802
H6	C3	H7	108.244	H8	N4	H9	118.954

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3PW91/3-21G

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	-0.082
2	S	0.005
3	C	-0.665
4	N	-0.714
5	H	0.271
6	H	0.231
7	H	0.248
8	H	0.344
9	H	0.363

	x	y	z	Total
	5.044	1.667	0.063	5.313
CHELPG
AIM
ESP

	x	y	z
x	9.201	0.732	-0.011
y	0.732	5.528	-0.007
z	-0.011	-0.007	3.141

<r²>	110.347
(<r²>)^1/2	10.505

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)