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	hartrees
Energy at 0K	-531.916617
Energy at 298.15K
HF Energy	-531.916617
Nuclear repulsion energy	155.333378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3589	42.64
2	A	3607	3460	58.20
3	A	3187	3057	2.29
4	A	3119	2993	13.08
5	A	3051	2927	15.41
6	A	1647	1580	197.40
7	A	1491	1430	23.67
8	A	1473	1413	24.94
9	A	1417	1360	155.07
10	A	1394	1337	81.08
11	A	1340	1286	57.40
12	A	1037	994	2.93
13	A	1015	974	7.89
14	A	998	957	24.84
15	A	754	723	9.11
16	A	633	607	14.42
17	A	506	486	10.86
18	A	434	416	0.93
19	A	378	363	2.21
20	A	351	337	185.41
21	A	56	54	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.062	-0.014
S2	-1.361	-0.114	0.001
C3	1.228	-1.106	-0.001
N4	0.878	1.263	-0.001
H5	0.754	-1.975	-0.452
H6	2.162	-0.884	-0.526
H7	1.470	-1.354	1.038
H8	1.880	1.360	-0.005
H9	0.306	2.091	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6538	1.5027	1.3399	2.1361	2.1657	2.1268	2.0578	2.0290
S2	1.6538		2.7729	2.6287	2.8537	3.6454	3.2606	3.5606	2.7640
C3	1.5027	2.7729		2.3944	1.0876	1.0948	1.0950	2.5509	3.3272
N4	1.3399	2.6287	2.3944		3.2710	2.5563	2.8771	1.0064	1.0071
H5	2.1361	2.8537	1.0876	3.2710		1.7828	1.7656	3.5480	4.1185
H6	2.1657	3.6454	1.0948	2.5563	1.7828		1.7738	2.3212	3.5508
H7	2.1268	3.2606	1.0950	2.8771	1.7656	1.7738		2.9368	3.7732
H8	2.0578	3.5606	2.5509	1.0064	3.5480	2.3212	2.9368		1.7357
H9	2.0290	2.7640	3.3272	1.0071	4.1185	3.5508	3.7732	1.7357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.071	C1	C3	H6	112.018
C1	C3	H7	108.904	C1	N4	H8	121.929
C1	N4	H9	118.974	S2	C1	C3	122.849
S2	C1	N4	122.475	C3	C1	N4	114.649
H5	C3	H6	109.550	H5	C3	H7	107.990
H6	C3	H7	108.203	H8	N4	H9	119.089

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBE1PBE/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	-0.073
2	S	-0.195
3	C	-0.319
4	N	-0.387
5	H	0.177
6	H	0.127
7	H	0.166
8	H	0.236
9	H	0.268

	x	y	z	Total
	4.635	1.473	0.100	4.864
CHELPG
AIM
ESP

	x	y	z
x	10.236	0.691	-0.027
y	0.691	6.831	0.009
z	-0.027	0.009	4.054

<r²>	108.138
(<r²>)^1/2	10.399

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)