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	hartrees
Energy at 0K	-34.370880
Energy at 298.15K
HF Energy	-34.370880
Nuclear repulsion energy	62.987305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3568	23.41
2	A	3545	3437	31.07
3	A	3147	3051	6.77
4	A	3081	2986	23.23
5	A	3018	2926	30.24
6	A	1652	1601	154.58
7	A	1503	1457	8.94
8	A	1484	1438	10.16
9	A	1409	1366	17.65
10	A	1365	1323	248.24
11	A	1311	1271	46.50
12	A	1036	1004	1.43
13	A	1007	976	17.48
14	A	971	941	24.41
15	A	723	700	6.91
16	A	622	603	10.01
17	A	490	475	8.32
18	A	425	412	1.35
19	A	364	353	2.44
20	A	276	268	204.56
21	A	66	64	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	0.062	-0.013
S2	-1.380	-0.120	0.001
C3	1.254	-1.117	-0.001
N4	0.883	1.285	-0.002
H5	0.822	-1.957	-0.548
H6	2.231	-0.861	-0.434
H7	1.411	-1.439	1.038
H8	1.890	1.395	-0.000
H9	0.302	2.114	0.033

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6754	1.5259	1.3608	2.1569	2.1937	2.1503	2.0860	2.0528
S2	1.6754		2.8161	2.6633	2.9202	3.7113	3.2562	3.6039	2.7965
C3	1.5259	2.8161		2.4305	1.0916	1.0989	1.0983	2.5917	3.3690
N4	1.3608	2.6633	2.4305		3.2882	2.5704	2.9629	1.0132	1.0135
H5	2.1569	2.9202	1.0916	3.2882		1.7882	1.7692	3.5607	4.1456
H6	2.1937	3.7113	1.0989	2.5704	1.7882		1.7807	2.3225	3.5765
H7	2.1503	3.2562	1.0983	2.9629	1.7692	1.7807		3.0559	3.8556
H8	2.0860	3.6039	2.5917	1.0132	3.5607	2.3225	3.0559		1.7439
H9	2.0528	2.7965	3.3690	1.0135	4.1456	3.5765	3.8556	1.7439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.870	C1	C3	H6	112.372
C1	C3	H7	108.965	C1	N4	H8	122.289
C1	N4	H9	118.946	S2	C1	C3	123.138
S2	C1	N4	122.269	C3	C1	N4	114.573
H5	C3	H6	109.447	H5	C3	H7	107.782
H6	C3	H7	108.283	H8	N4	H9	118.741

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/CEP-121G*

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	0.262
2	S	-0.394
3	C	-0.587
4	N	-0.556
5	H	0.211
6	H	0.157
7	H	0.201
8	H	0.345
9	H	0.360

	x	y	z	Total
	4.445	1.467	0.106	4.682
CHELPG
AIM
ESP

	x	y	z
x	10.477	0.728	-0.016
y	0.728	7.357	-0.005
z	-0.016	-0.005	4.640

<r²>	80.126
(<r²>)^1/2	8.951

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)