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	hartrees
Energy at 0K	-532.157535
Energy at 298.15K
HF Energy	-532.157535
Nuclear repulsion energy	155.580158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3733	3565	53.06
2	A	3598	3436	71.99
3	A	3185	3042	1.01
4	A	3119	2979	6.84
5	A	3054	2917	9.68
6	A	1637	1564	194.96
7	A	1497	1430	10.24
8	A	1485	1419	16.72
9	A	1416	1353	89.80
10	A	1394	1332	202.81
11	A	1340	1279	41.82
12	A	1039	993	0.15
13	A	1030	984	27.80
14	A	1002	957	14.25
15	A	750	716	10.01
16	A	621	593	9.15
17	A	517	494	3.42
18	A	433	414	0.96
19	A	382	365	2.47
20	A	321	307	166.30
21	A	98	93	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.059	-0.008
S2	-1.361	-0.115	0.000
C3	1.231	-1.102	-0.000
N4	0.875	1.259	-0.001
H5	0.699	-2.029	-0.183
H6	2.006	-0.968	-0.758
H7	1.719	-1.160	0.975
H8	1.877	1.350	-0.001
H9	0.308	2.090	0.020

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6455	1.5043	1.3419	2.1376	2.1473	2.1296	2.0567	2.0311
S2	1.6455		2.7737	2.6249	2.8177	3.5547	3.3950	3.5535	2.7651
C3	1.5043	2.7737		2.3886	1.0836	1.0915	1.0919	2.5358	3.3232
N4	1.3419	2.6249	2.3886		3.2978	2.6096	2.7417	1.0054	1.0061
H5	2.1376	2.8177	1.0836	3.2978		1.7784	1.7707	3.5824	4.1420
H6	2.1473	3.5547	1.0915	2.6096	1.7784		1.7664	2.4415	3.5828
H7	2.1296	3.3950	1.0919	2.7417	1.7707	1.7664		2.6969	3.6692
H8	2.0567	3.5535	2.5358	1.0054	3.5824	2.4415	2.6969		1.7349
H9	2.0311	2.7651	3.3232	1.0061	4.1420	3.5828	3.6692	1.7349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.323	C1	C3	H6	110.618
C1	C3	H7	109.190	C1	N4	H8	121.716
C1	N4	H9	119.079	S2	C1	C3	123.366
S2	C1	N4	122.636	C3	C1	N4	113.991
H5	C3	H6	109.696	H5	C3	H7	108.964
H6	C3	H7	107.998	H8	N4	H9	119.195

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/cc-pVTZ

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	0.102
2	S	-0.298
3	C	-0.339
4	N	-0.293
5	H	0.147
6	H	0.115
7	H	0.138
8	H	0.211
9	H	0.217

	x	y	z	Total
	4.305	1.385	0.056	4.523
CHELPG
AIM
ESP

	x	y	z
x	10.468	0.643	-0.013
y	0.643	7.423	-0.000
z	-0.013	-0.000	4.935

<r²>	107.822
(<r²>)^1/2	10.384

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)