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	hartrees
Energy at 0K	-532.175695
Energy at 298.15K
HF Energy	-532.175695
Nuclear repulsion energy	154.785459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3596	27.11
2	A	3509	3461	23.50
3	A	3119	3076	3.62
4	A	3027	2985	13.13
5	A	2972	2931	24.40
6	A	1603	1581	140.07
7	A	1459	1439	8.56
8	A	1452	1432	9.41
9	A	1370	1351	44.64
10	A	1349	1331	187.24
11	A	1294	1276	38.67
12	A	1011	997	0.78
13	A	999	985	19.39
14	A	967	954	11.66
15	A	721	711	5.22
16	A	606	598	4.52
17	A	500	493	5.81
18	A	421	415	1.23
19	A	374	369	2.15
20	A	274	270	145.69
21	A	39	38	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.058	-0.006
S2	-1.366	-0.120	0.000
C3	1.241	-1.105	-0.000
N4	0.872	1.272	0.000
H5	0.703	-2.040	-0.141
H6	1.993	-0.996	-0.793
H7	1.772	-1.145	0.959
H8	1.876	1.375	-0.006
H9	0.296	2.100	0.012

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6526	1.5110	1.3519	2.1455	2.1618	2.1480	2.0711	2.0417
S2	1.6526		2.7872	2.6356	2.8263	3.5604	3.4380	3.5696	2.7729
C3	1.5110	2.7872		2.4057	1.0880	1.0974	1.0975	2.5603	3.3415
N4	1.3519	2.6356	2.4057		3.3195	2.6507	2.7512	1.0086	1.0086
H5	2.1455	2.8263	1.0880	3.3195		1.7830	1.7768	3.6136	4.1627
H6	2.1618	3.5604	1.0974	2.6507	1.7830		1.7716	2.5006	3.6204
H7	2.1480	3.4380	1.0975	2.7512	1.7768	1.7716		2.7003	3.6882
H8	2.0711	3.5696	2.5603	1.0086	3.6136	2.5006	2.7003		1.7378
H9	2.0417	2.7729	3.3415	1.0086	4.1627	3.6204	3.6882	1.7378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.211	C1	C3	H6	110.953
C1	C3	H7	109.850	C1	N4	H8	121.994
C1	N4	H9	119.038	S2	C1	C3	123.465
S2	C1	N4	122.304	C3	C1	N4	114.227
H5	C3	H6	109.344	H5	C3	H7	108.778
H6	C3	H7	107.641	H8	N4	H9	118.967

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B97D3/Def2TZVPP

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	0.133
2	S	-0.329
3	C	-0.142
4	N	-0.206
5	H	0.079
6	H	0.062
7	H	0.077
8	H	0.156
9	H	0.171

	x	y	z	Total
	4.158	1.424	0.029	4.395
CHELPG
AIM
ESP

	x	y	z
x	10.900	0.582	-0.006
y	0.582	8.090	-0.004
z	-0.006	-0.004	5.428

<r²>	108.696
(<r²>)^1/2	10.426

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B97D3/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)