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	hartrees
Energy at 0K	-532.068639
Energy at 298.15K
HF Energy	-532.068639
Nuclear repulsion energy	154.808609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3719	3558	38.04
2	A	3590	3435	50.49
3	A	3189	3051	2.84
4	A	3130	2994	14.58
5	A	3060	2927	17.77
6	A	1670	1597	179.16
7	A	1520	1454	14.58
8	A	1497	1432	13.46
9	A	1428	1366	104.04
10	A	1419	1358	120.61
11	A	1346	1287	62.73
12	A	1050	1005	2.12
13	A	1026	982	7.57
14	A	1000	957	23.95
15	A	751	718	8.02
16	A	640	612	18.11
17	A	505	483	7.16
18	A	437	418	1.55
19	A	376	359	2.89
20	A	331	317	213.02
21	A	60	58	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.013
S2	-1.365	-0.116	0.001
C3	1.236	-1.108	-0.000
N4	0.876	1.270	-0.001
H5	0.811	-1.937	-0.568
H6	2.221	-0.855	-0.411
H7	1.371	-1.448	1.033
H8	1.880	1.378	-0.003
H9	0.302	2.101	0.029

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6585	1.5087	1.3447	2.1415	2.1802	2.1359	2.0682	2.0383
S2	1.6585		2.7828	2.6355	2.8937	3.6841	3.2135	3.5728	2.7741
C3	1.5087	2.7828		2.4046	1.0907	1.0969	1.0965	2.5676	3.3417
N4	1.3447	2.6355	2.4046		3.2575	2.5480	2.9502	1.0098	1.0105
H5	2.1415	2.8937	1.0907	3.2575		1.7838	1.7646	3.5284	4.1134
H6	2.1802	3.6841	1.0969	2.5480	1.7838		1.7770	2.2952	3.5516
H7	2.1359	3.2135	1.0965	2.9502	1.7646	1.7770		3.0527	3.8405
H8	2.0682	3.5728	2.5676	1.0098	3.5284	2.2952	3.0527		1.7367
H9	2.0383	2.7741	3.3417	1.0105	4.1134	3.5516	3.8405	1.7367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.899	C1	C3	H6	112.636
C1	C3	H7	109.113	C1	N4	H8	122.264
C1	N4	H9	119.190	S2	C1	C3	122.886
S2	C1	N4	122.356	C3	C1	N4	114.736
H5	C3	H6	109.257	H5	C3	H7	107.569
H6	C3	H7	108.225	H8	N4	H9	118.537

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3PW91/6-31G*

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	0.168
2	S	-0.247
3	C	-0.568
4	N	-0.708
5	H	0.226
6	H	0.170
7	H	0.217
8	H	0.362
9	H	0.380

	x	y	z	Total
	4.600	1.523	0.102	4.847
CHELPG
AIM
ESP

	x	y	z
x	9.529	0.772	-0.022
y	0.772	6.378	-0.010
z	-0.022	-0.010	3.837

<r²>	108.320
(<r²>)^1/2	10.408

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)