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	hartrees
Energy at 0K	-532.134258
Energy at 298.15K
HF Energy	-532.134258
Nuclear repulsion energy	155.261165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3741	53.62
2	A	3608	3608	82.96
3	A	3192	3192	0.78
4	A	3123	3123	6.94
5	A	3056	3056	10.09
6	A	1649	1649	206.77
7	A	1497	1497	13.87
8	A	1488	1488	20.68
9	A	1422	1422	150.94
10	A	1398	1398	152.45
11	A	1339	1339	57.77
12	A	1035	1035	5.67
13	A	1027	1027	18.12
14	A	1001	1001	19.96
15	A	747	747	13.17
16	A	620	620	15.22
17	A	506	506	7.92
18	A	438	438	0.62
19	A	384	384	1.38
20	A	341	341	196.01
21	A	108	108	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.061	-0.010
S2	-1.364	-0.114	0.000
C3	1.233	-1.105	-0.000
N4	0.879	1.260	-0.001
H5	0.706	-2.023	-0.241
H6	2.044	-0.949	-0.716
H7	1.670	-1.200	0.998
H8	1.882	1.351	-0.003
H9	0.313	2.094	0.023

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6508	1.5081	1.3419	2.1404	2.1543	2.1325	2.0593	2.0333
S2	1.6508		2.7800	2.6312	2.8265	3.5818	3.3734	3.5620	2.7731
C3	1.5081	2.7800		2.3919	1.0855	1.0932	1.0937	2.5406	3.3288
N4	1.3419	2.6312	2.3919		3.2968	2.5979	2.7707	1.0072	1.0079
H5	2.1404	2.8265	1.0855	3.2968		1.7806	1.7725	3.5811	4.1441
H6	2.1543	3.5818	1.0932	2.5979	1.7806		1.7723	2.4130	3.5779
H7	2.1325	3.3734	1.0937	2.7707	1.7725	1.7723		2.7489	3.6934
H8	2.0593	3.5620	2.5406	1.0072	3.5811	2.4130	2.7489		1.7364
H9	2.0333	2.7731	3.3288	1.0079	4.1441	3.5779	3.6934	1.7364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.169	C1	C3	H6	110.814
C1	C3	H7	109.055	C1	N4	H8	121.822
C1	N4	H9	119.152	S2	C1	C3	123.235
S2	C1	N4	122.756	C3	C1	N4	113.995
H5	C3	H6	109.627	H5	C3	H7	108.855
H6	C3	H7	108.272	H8	N4	H9	119.019

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/6-311G**

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	-0.050
2	S	-0.175
3	C	-0.385
4	N	-0.448
5	H	0.190
6	H	0.152
7	H	0.174
8	H	0.257
9	H	0.285

	x	y	z	Total
	4.567	1.429	0.071	4.785
CHELPG
AIM
ESP

	x	y	z
x	10.337	0.740	-0.020
y	0.740	6.702	0.007
z	-0.020	0.007	4.031

<r²>	108.404
(<r²>)^1/2	10.412

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)