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	hartrees
Energy at 0K	-532.187480
Energy at 298.15K
HF Energy	-532.187480
Nuclear repulsion energy	154.862090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3582	37.22
2	A	3578	3453	48.09
3	A	3176	3065	1.98
4	A	3084	2976	10.90
5	A	3028	2922	15.99
6	A	1638	1580	155.44
7	A	1486	1434	8.73
8	A	1481	1429	15.94
9	A	1407	1358	133.12
10	A	1388	1340	93.01
11	A	1324	1278	51.59
12	A	1036	1000	1.40
13	A	1021	985	16.41
14	A	988	953	14.03
15	A	732	707	7.85
16	A	627	605	8.96
17	A	514	496	2.22
18	A	427	412	1.47
19	A	376	363	2.79
20	A	331	320	158.49
21	A	26	25	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.061	-0.007
S2	-1.367	-0.122	0.000
C3	1.245	-1.101	-0.001
N4	0.868	1.270	-0.002
H5	0.717	-2.034	-0.185
H6	2.025	-0.969	-0.760
H7	1.742	-1.166	0.975
H8	1.870	1.377	-0.000
H9	0.293	2.097	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6552	1.5117	1.3456	2.1474	2.1629	2.1473	2.0648	2.0366
S2	1.6552		2.7893	2.6330	2.8334	3.5773	3.4208	3.5664	2.7711
C3	1.5117	2.7893		2.4016	1.0876	1.0965	1.0967	2.5557	3.3375
N4	1.3456	2.6330	2.4016		3.3128	2.6323	2.7667	1.0071	1.0075
H5	2.1474	2.8334	1.0876	3.3128		1.7824	1.7744	3.6051	4.1577
H6	2.1629	3.5773	1.0965	2.6323	1.7824		1.7694	2.4709	3.6067
H7	2.1473	3.4208	1.0967	2.7667	1.7744	1.7694		2.7268	3.6968
H8	2.0648	3.5664	2.5557	1.0071	3.6051	2.4709	2.7268		1.7336
H9	2.0366	2.7711	3.3375	1.0075	4.1577	3.6067	3.6968	1.7336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.343	C1	C3	H6	111.045
C1	C3	H7	109.788	C1	N4	H8	122.053
C1	N4	H9	119.183	S2	C1	C3	123.404
S2	C1	N4	122.330	C3	C1	N4	114.261
H5	C3	H6	109.387	H5	C3	H7	108.649
H6	C3	H7	107.555	H8	N4	H9	118.755

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYPultrafine/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	0.375
2	S	-0.441
3	C	-0.457
4	N	-0.467
5	H	0.169
6	H	0.132
7	H	0.147
8	H	0.263
9	H	0.279

	x	y	z	Total
	4.460	1.506	0.057	4.707
CHELPG
AIM
ESP

	x	y	z
x	9.864	0.633	-0.008
y	0.633	6.952	-0.005
z	-0.008	-0.005	4.551

<r²>	108.444
(<r²>)^1/2	10.414

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)