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	hartrees
Energy at 0K	-532.036130
Energy at 298.15K
HF Energy	-532.036130
Nuclear repulsion energy	151.431378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3565	16.84
2	A	3454	3428	19.73
3	A	3089	3065	5.56
4	A	3032	3009	20.08
5	A	2967	2945	26.56
6	A	1644	1631	127.25
7	A	1502	1491	6.22
8	A	1477	1466	8.86
9	A	1415	1404	11.07
10	A	1369	1359	176.82
11	A	1302	1292	68.64
12	A	1049	1041	3.56
13	A	1019	1011	7.73
14	A	955	947	22.11
15	A	685	679	18.95
16	A	677	672	141.38
17	A	518	515	116.71
18	A	481	477	24.96
19	A	423	419	2.40
20	A	359	357	2.35
21	A	45	44	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.062	-0.011
S2	-1.407	-0.112	0.000
C3	1.258	-1.131	-0.000
N4	0.910	1.288	0.002
H5	0.869	-1.923	-0.654
H6	2.280	-0.865	-0.326
H7	1.319	-1.549	1.020
H8	1.923	1.400	-0.011
H9	0.328	2.124	0.020

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.7275	1.5223	1.3647	2.1596	2.1984	2.1610	2.0941	2.0628
S2	1.7275		2.8533	2.7069	2.9815	3.7774	3.2457	3.6566	2.8302
C3	1.5223	2.8533		2.4439	1.0986	1.1049	1.1043	2.6162	3.3852
N4	1.3647	2.7069	2.4439		3.2778	2.5734	3.0420	1.0190	1.0186
H5	2.1596	2.9815	1.0986	3.2778		1.7938	1.7734	3.5448	4.1386
H6	2.1984	3.7774	1.1049	2.5734	1.7938		1.7899	2.3146	3.5871
H7	2.1610	3.2457	1.1043	3.0420	1.7734	1.7899		3.1813	3.9334
H8	2.0941	3.6566	2.6162	1.0190	3.5448	2.3146	3.1813		1.7517
H9	2.0628	2.8302	3.3852	1.0186	4.1386	3.5871	3.9334	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.916	C1	C3	H6	112.630
C1	C3	H7	109.688	C1	N4	H8	122.259
C1	N4	H9	119.181	S2	C1	C3	122.676
S2	C1	N4	121.746	C3	C1	N4	115.562
H5	C3	H6	108.990	H5	C3	H7	107.226
H6	C3	H7	108.230	H8	N4	H9	118.559

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/6-31G

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	0.018
2	S	-0.112
3	C	-0.411
4	N	-0.600
5	H	0.177
6	H	0.120
7	H	0.172
8	H	0.309
9	H	0.326

	x	y	z	Total
	4.786	1.532	0.071	5.026
CHELPG
AIM
ESP

	x	y	z
x	9.900	0.859	-0.017
y	0.859	6.465	-0.012
z	-0.017	-0.012	3.538

<r²>	112.801
(<r²>)^1/2	10.621

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)