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	hartrees
Energy at 0K	-532.145029
Energy at 298.15K
HF Energy	-532.145029
Nuclear repulsion energy	155.355042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3597	46.18
2	A	3618	3461	57.00
3	A	3203	3064	2.42
4	A	3146	3010	13.07
5	A	3071	2938	17.87
6	A	1653	1582	201.65
7	A	1499	1434	20.34
8	A	1477	1413	19.53
9	A	1413	1352	153.34
10	A	1404	1343	118.74
11	A	1342	1284	53.47
12	A	1039	994	2.08
13	A	1016	972	6.79
14	A	998	955	27.89
15	A	758	725	8.12
16	A	626	599	9.47
17	A	506	484	11.62
18	A	435	416	0.93
19	A	376	360	13.20
20	A	369	353	178.02
21	A	66	63	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.061	-0.013
S2	-1.360	-0.114	0.000
C3	1.228	-1.106	-0.001
N4	0.877	1.266	-0.001
H5	0.800	-1.937	-0.556
H6	2.207	-0.855	-0.418
H7	1.369	-1.436	1.032
H8	1.878	1.367	-0.006
H9	0.305	2.094	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6506	1.5031	1.3432	2.1344	2.1703	2.1254	2.0621	2.0333
S2	1.6506		2.7714	2.6275	2.8800	3.6664	3.2028	3.5600	2.7653
C3	1.5031	2.7714		2.3977	1.0872	1.0930	1.0930	2.5573	3.3310
N4	1.3432	2.6275	2.3977		3.2509	2.5380	2.9339	1.0062	1.0071
H5	2.1344	2.8800	1.0872	3.2509		1.7797	1.7598	3.5185	4.1033
H6	2.1703	3.6664	1.0930	2.5380	1.7797		1.7722	2.2843	3.5380
H7	2.1254	3.2028	1.0930	2.9339	1.7598	1.7722		3.0321	3.8205
H8	2.0621	3.5600	2.5573	1.0062	3.5185	2.2843	3.0321		1.7330
H9	2.0333	2.7653	3.3310	1.0071	4.1033	3.5380	3.8205	1.7330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.932	C1	C3	H6	112.472
C1	C3	H7	108.884	C1	N4	H8	122.087
C1	N4	H9	119.101	S2	C1	C3	122.921
S2	C1	N4	122.388	C3	C1	N4	114.669
H5	C3	H6	109.437	H5	C3	H7	107.649
H6	C3	H7	108.335	H8	N4	H9	118.803

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/6-31+G**

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	-0.002
2	S	-0.214
3	C	-0.544
4	N	-0.440
5	H	0.204
6	H	0.149
7	H	0.202
8	H	0.316
9	H	0.328

	x	y	z	Total
	4.495	1.372	0.087	4.700
CHELPG
AIM
ESP

	x	y	z
x	10.579	0.746	0.022
y	0.746	7.759	-0.044
z	0.022	-0.044	5.303

<r²>	108.133
(<r²>)^1/2	10.399

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)