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	hartrees
Energy at 0K	-532.123672
Energy at 298.15K
HF Energy	-532.123672
Nuclear repulsion energy	155.333848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3766	46.50
2	A	3629	3629	64.50
3	A	3206	3206	1.57
4	A	3122	3122	8.61
5	A	3052	3052	13.70
6	A	1651	1651	187.96
7	A	1497	1497	11.29
8	A	1494	1494	24.76
9	A	1430	1430	165.38
10	A	1407	1407	87.00
11	A	1344	1344	47.75
12	A	1047	1047	0.72
13	A	1031	1031	20.07
14	A	1004	1004	12.52
15	A	749	749	8.55
16	A	636	636	11.55
17	A	525	525	2.14
18	A	435	435	1.50
19	A	382	382	3.47
20	A	359	359	166.41
21	A	118	118	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.061	-0.007
S2	-1.361	-0.121	0.000
C3	1.240	-1.099	-0.001
N4	0.866	1.267	-0.001
H5	0.710	-2.033	-0.173
H6	2.011	-0.971	-0.768
H7	1.741	-1.154	0.972
H8	1.866	1.369	0.001
H9	0.292	2.093	0.017

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6485	1.5086	1.3414	2.1448	2.1572	2.1398	2.0577	2.0314
S2	1.6485		2.7796	2.6243	2.8237	3.5621	3.4111	3.5547	2.7633
C3	1.5086	2.7796		2.3954	1.0873	1.0955	1.0956	2.5462	3.3299
N4	1.3414	2.6243	2.3954		3.3074	2.6280	2.7515	1.0052	1.0060
H5	2.1448	2.8237	1.0873	3.3074		1.7821	1.7743	3.5968	4.1507
H6	2.1572	3.5621	1.0955	2.6280	1.7821		1.7707	2.4673	3.5997
H7	2.1398	3.4111	1.0956	2.7515	1.7743	1.7707		2.7056	3.6810
H8	2.0577	3.5547	2.5462	1.0052	3.5968	2.4673	2.7056		1.7324
H9	2.0314	2.7633	3.3299	1.0060	4.1507	3.5997	3.6810	1.7324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.371	C1	C3	H6	110.879
C1	C3	H7	109.488	C1	N4	H8	121.883
C1	N4	H9	119.168	S2	C1	C3	123.331
S2	C1	N4	122.406	C3	C1	N4	114.258
H5	C3	H6	109.460	H5	C3	H7	108.742
H6	C3	H7	107.837	H8	N4	H9	118.940

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.359
2	S	-0.449
3	C	-0.502
4	N	-0.517
5	H	0.190
6	H	0.153
7	H	0.169
8	H	0.290
9	H	0.306

	x	y	z	Total
	4.599	1.509	0.058	4.841
CHELPG
AIM
ESP

	x	y	z
x	9.766	0.643	-0.009
y	0.643	6.823	-0.005
z	-0.009	-0.005	4.570

<r²>	107.752
(<r²>)^1/2	10.380

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)