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	hartrees
Energy at 0K	-531.967579
Energy at 298.15K
HF Energy	-531.967579
Nuclear repulsion energy	155.789367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3738	42.02
2	A	3603	3603	48.19
3	A	3191	3191	1.50
4	A	3105	3105	7.74
5	A	3044	3044	15.96
6	A	1639	1639	182.86
7	A	1480	1480	11.88
8	A	1476	1476	21.95
9	A	1413	1413	141.37
10	A	1387	1387	111.08
11	A	1339	1339	37.61
12	A	1032	1032	2.79
13	A	1020	1020	20.23
14	A	999	999	8.01
15	A	751	751	7.18
16	A	627	627	6.93
17	A	519	519	4.29
18	A	427	427	1.13
19	A	379	379	2.53
20	A	337	337	157.59
21	A	45	45	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.059	-0.006
S2	-1.357	-0.117	0.000
C3	1.229	-1.100	-0.001
N4	0.869	1.262	0.000
H5	0.692	-2.027	-0.168
H6	1.997	-0.980	-0.769
H7	1.734	-1.156	0.968
H8	1.869	1.361	-0.008
H9	0.296	2.087	0.014

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6437	1.4999	1.3400	2.1339	2.1496	2.1329	2.0558	2.0276
S2	1.6437		2.7664	2.6184	2.8067	3.5479	3.4015	3.5480	2.7549
C3	1.4999	2.7664		2.3886	1.0848	1.0935	1.0937	2.5425	3.3204
N4	1.3400	2.6184	2.3886		3.2981	2.6244	2.7442	1.0044	1.0048
H5	2.1339	2.8067	1.0848	3.2981		1.7784	1.7705	3.5903	4.1373
H6	2.1496	3.5479	1.0935	2.6244	1.7784		1.7660	2.4645	3.5931
H7	2.1329	3.4015	1.0937	2.7442	1.7705	1.7660		2.7031	3.6736
H8	2.0558	3.5480	2.5425	1.0044	3.5903	2.4645	2.7031		1.7322
H9	2.0276	2.7549	3.3204	1.0048	4.1373	3.5931	3.6736	1.7322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.261	C1	C3	H6	110.990
C1	C3	H7	109.651	C1	N4	H8	121.888
C1	N4	H9	119.005	S2	C1	C3	123.227
S2	C1	N4	122.376	C3	C1	N4	114.392
H5	C3	H6	109.455	H5	C3	H7	108.728
H6	C3	H7	107.690	H8	N4	H9	119.107

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: HSEh1PBE/Def2TZVPP

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	0.137
2	S	-0.329
3	C	-0.216
4	N	-0.241
5	H	0.102
6	H	0.084
7	H	0.103
8	H	0.173
9	H	0.188

	x	y	z	Total
	4.295	1.410	0.035	4.520
CHELPG
AIM
ESP

	x	y	z
x	10.560	0.573	-0.006
y	0.573	7.747	-0.005
z	-0.006	-0.005	5.346

<r²>	107.483
(<r²>)^1/2	10.367

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)