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	hartrees
Energy at 0K	-532.097693
Energy at 298.15K
HF Energy	-532.097693
Nuclear repulsion energy	154.645248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3581	43.27
2	A	3566	3441	45.07
3	A	3195	3083	1.07
4	A	3112	3003	9.59
5	A	3039	2932	16.66
6	A	1612	1556	196.44
7	A	1457	1406	23.39
8	A	1453	1402	21.17
9	A	1408	1359	110.08
10	A	1370	1322	76.43
11	A	1324	1278	33.52
12	A	1017	982	5.65
13	A	1007	972	13.13
14	A	987	953	5.22
15	A	744	718	6.30
16	A	625	603	8.37
17	A	509	491	5.76
18	A	423	408	1.39
19	A	376	362	2.81
20	A	279	269	160.58
21	A	30	29	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.060	-0.007
S2	-1.367	-0.119	0.000
C3	1.240	-1.105	-0.001
N4	0.873	1.271	-0.001
H5	0.700	-2.039	-0.185
H6	2.025	-0.979	-0.765
H7	1.737	-1.174	0.982
H8	1.879	1.379	0.001
H9	0.288	2.098	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6603	1.5072	1.3468	2.1468	2.1653	2.1479	2.0702	2.0382
S2	1.6603		2.7874	2.6362	2.8268	3.5826	3.4224	3.5752	2.7671
C3	1.5072	2.7874		2.4038	1.0947	1.1031	1.1034	2.5645	3.3411
N4	1.3468	2.6362	2.4038		3.3191	2.6411	2.7731	1.0121	1.0128
H5	2.1468	2.8268	1.0947	3.3191		1.7933	1.7852	3.6201	4.1619
H6	2.1653	3.5826	1.1031	2.6411	1.7933		1.7816	2.4838	3.6194
H7	2.1479	3.4224	1.1034	2.7731	1.7852	1.7816		2.7384	3.7056
H8	2.0702	3.5752	2.5645	1.0121	3.6201	2.4838	2.7384		1.7457
H9	2.0382	2.7671	3.3411	1.0128	4.1619	3.6194	3.7056	1.7457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.187	C1	C3	H6	111.155
C1	C3	H7	109.762	C1	N4	H8	122.073
C1	N4	H9	118.810	S2	C1	C3	123.209
S2	C1	N4	122.136	C3	C1	N4	114.650
H5	C3	H6	109.366	H5	C3	H7	108.613
H6	C3	H7	107.687	H8	N4	H9	119.107

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3PW91/cc-pVDZ

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	-0.106
2	S	-0.272
3	C	-0.021
4	N	-0.040
5	H	0.078
6	H	0.058
7	H	0.075
8	H	0.106
9	H	0.122

	x	y	z	Total
	4.384	1.540	0.070	4.647
CHELPG
AIM
ESP

	x	y	z
x	9.700	0.622	-0.015
y	0.622	6.558	0.008
z	-0.015	0.008	3.886

<r²>	108.426
(<r²>)^1/2	10.413

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)