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	hartrees
Energy at 0K	-532.159099
Energy at 298.15K
HF Energy	-532.159099
Nuclear repulsion energy	155.687477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3734	52.82
2	A	3598	3598	71.61
3	A	3185	3185	1.05
4	A	3119	3119	6.89
5	A	3055	3055	9.74
6	A	1637	1637	193.74
7	A	1497	1497	10.23
8	A	1486	1486	16.92
9	A	1415	1415	85.18
10	A	1394	1394	213.62
11	A	1339	1339	38.61
12	A	1039	1039	0.16
13	A	1030	1030	28.55
14	A	1002	1002	13.86
15	A	752	752	9.79
16	A	620	620	8.79
17	A	518	518	3.65
18	A	434	434	0.93
19	A	383	383	2.40
20	A	316	316	166.61
21	A	98	98	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.059	-0.008
S2	-1.359	-0.115	0.000
C3	1.230	-1.102	-0.000
N4	0.875	1.259	-0.001
H5	0.698	-2.029	-0.183
H6	2.004	-0.968	-0.758
H7	1.718	-1.159	0.975
H8	1.876	1.349	-0.001
H9	0.307	2.090	0.020

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6418	1.5046	1.3426	2.1377	2.1476	2.1301	2.0572	2.0315
S2	1.6418		2.7709	2.6227	2.8157	3.5516	3.3925	3.5509	2.7641
C3	1.5046	2.7709		2.3884	1.0836	1.0915	1.0919	2.5350	3.3231
N4	1.3426	2.6227	2.3884		3.2978	2.6092	2.7415	1.0053	1.0060
H5	2.1377	2.8157	1.0836	3.2978		1.7783	1.7707	3.5817	4.1422
H6	2.1476	3.5516	1.0915	2.6092	1.7783		1.7664	2.4406	3.5824
H7	2.1301	3.3925	1.0919	2.7415	1.7707	1.7664		2.6960	3.6690
H8	2.0572	3.5509	2.5350	1.0053	3.5817	2.4406	2.6960		1.7349
H9	2.0315	2.7641	3.3231	1.0060	4.1422	3.5824	3.6690	1.7349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.307	C1	C3	H6	110.625
C1	C3	H7	109.211	C1	N4	H8	121.713
C1	N4	H9	119.068	S2	C1	C3	123.385
S2	C1	N4	122.689	C3	C1	N4	113.919
H5	C3	H6	109.684	H5	C3	H7	108.964
H6	C3	H7	107.999	H8	N4	H9	119.210

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/cc-pV(T+d)Z

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	0.098
2	S	-0.289
3	C	-0.340
4	N	-0.296
5	H	0.147
6	H	0.115
7	H	0.138
8	H	0.211
9	H	0.217

	x	y	z	Total
	4.261	1.375	0.056	4.478
CHELPG
AIM
ESP

	x	y	z
x	10.462	0.643	-0.014
y	0.643	7.425	0.000
z	-0.014	0.000	4.931

<r²>	107.684
(<r²>)^1/2	10.377

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)