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	hartrees
Energy at 0K	-532.081108
Energy at 298.15K
HF Energy	-532.081108
Nuclear repulsion energy	155.495558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3577	53.97
2	A	3618	3446	80.98
3	A	3198	3046	1.11
4	A	3132	2983	7.08
5	A	3060	2915	9.29
6	A	1641	1563	205.77
7	A	1492	1421	9.67
8	A	1484	1414	29.58
9	A	1426	1358	160.32
10	A	1396	1329	91.87
11	A	1337	1274	51.45
12	A	1034	985	2.06
13	A	1024	976	22.14
14	A	999	952	11.03
15	A	749	713	10.90
16	A	635	605	11.84
17	A	516	492	1.73
18	A	432	412	1.11
19	A	379	361	2.99
20	A	349	333	164.12
21	A	85	81	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	0.061	-0.007
S2	-1.361	-0.118	0.000
C3	1.236	-1.100	-0.000
N4	0.871	1.262	-0.002
H5	0.704	-2.030	-0.184
H6	2.013	-0.964	-0.760
H7	1.727	-1.159	0.977
H8	1.872	1.357	0.000
H9	0.300	2.091	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6452	1.5077	1.3407	2.1420	2.1537	2.1365	2.0573	2.0304
S2	1.6452		2.7765	2.6238	2.8204	3.5602	3.4014	3.5537	2.7642
C3	1.5077	2.7765		2.3900	1.0867	1.0945	1.0949	2.5382	3.3257
N4	1.3407	2.6238	2.3900		3.3010	2.6142	2.7472	1.0060	1.0067
H5	2.1420	2.8204	1.0867	3.3010		1.7829	1.7754	3.5874	4.1458
H6	2.1537	3.5602	1.0945	2.6142	1.7829		1.7702	2.4465	3.5879
H7	2.1365	3.4014	1.0949	2.7472	1.7754	1.7702		2.7023	3.6758
H8	2.0573	3.5537	2.5382	1.0060	3.5874	2.4465	2.7023		1.7349
H9	2.0304	2.7642	3.3257	1.0067	4.1458	3.5879	3.6758	1.7349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.246	C1	C3	H6	110.715
C1	C3	H7	109.330	C1	N4	H8	121.842
C1	N4	H9	119.070	S2	C1	C3	123.379
S2	C1	N4	122.655	C3	C1	N4	113.959
H5	C3	H6	109.647	H5	C3	H7	108.941
H6	C3	H7	107.909	H8	N4	H9	119.079

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/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	0.342
2	S	-0.427
3	C	-0.489
4	N	-0.512
5	H	0.184
6	H	0.147
7	H	0.165
8	H	0.288
9	H	0.303

	x	y	z	Total
	4.454	1.485	0.060	4.695
CHELPG
AIM
ESP

	x	y	z
x	9.861	0.679	-0.015
y	0.679	6.849	-0.007
z	-0.015	-0.007	4.582

<r²>	107.661
(<r²>)^1/2	10.376

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)