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	hartrees
Energy at 0K	-532.088148
Energy at 298.15K
HF Energy	-532.088148
Nuclear repulsion energy	155.236145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3594	41.29
2	A	3601	3462	51.96
3	A	3192	3069	1.54
4	A	3106	2986	8.68
5	A	3040	2922	14.14
6	A	1636	1573	173.39
7	A	1480	1423	13.76
8	A	1476	1419	22.79
9	A	1416	1362	155.41
10	A	1384	1331	61.44
11	A	1330	1279	50.88
12	A	1029	989	2.59
13	A	1017	978	16.06
14	A	992	953	8.70
15	A	743	714	7.33
16	A	629	605	8.48
17	A	514	495	3.01
18	A	424	408	1.43
19	A	375	360	2.87
20	A	338	325	162.31
21	A	40	39	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.061	-0.007
S2	-1.362	-0.121	0.000
C3	1.239	-1.100	-0.001
N4	0.867	1.268	-0.002
H5	0.706	-2.031	-0.181
H6	2.018	-0.973	-0.762
H7	1.737	-1.165	0.975
H8	1.867	1.375	0.000
H9	0.289	2.092	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6507	1.5069	1.3427	2.1421	2.1598	2.1425	2.0614	2.0319
S2	1.6507		2.7795	2.6259	2.8209	3.5681	3.4117	3.5586	2.7616
C3	1.5069	2.7795		2.3972	1.0879	1.0964	1.0967	2.5532	3.3311
N4	1.3427	2.6259	2.3972		3.3076	2.6316	2.7619	1.0063	1.0068
H5	2.1421	2.8209	1.0879	3.3076		1.7828	1.7744	3.6027	4.1493
H6	2.1598	3.5681	1.0964	2.6316	1.7828		1.7697	2.4729	3.6047
H7	2.1425	3.4117	1.0967	2.7619	1.7744	1.7697		2.7231	3.6906
H8	2.0614	3.5586	2.5532	1.0063	3.6027	2.4729	2.7231		1.7336
H9	2.0319	2.7616	3.3311	1.0068	4.1493	3.6047	3.6906	1.7336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.239	C1	C3	H6	111.139
C1	C3	H7	109.753	C1	N4	H8	122.059
C1	N4	H9	119.038	S2	C1	C3	123.285
S2	C1	N4	122.286	C3	C1	N4	114.424
H5	C3	H6	109.406	H5	C3	H7	108.633
H6	C3	H7	107.600	H8	N4	H9	118.894

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3PW91/6-31G(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	0.346
2	S	-0.425
3	C	-0.518
4	N	-0.509
5	H	0.193
6	H	0.156
7	H	0.171
8	H	0.285
9	H	0.300

	x	y	z	Total
	4.493	1.515	0.059	4.742
CHELPG
AIM
ESP

	x	y	z
x	9.840	0.621	-0.008
y	0.621	6.935	-0.006
z	-0.008	-0.006	4.575

<r²>	107.821
(<r²>)^1/2	10.384

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)