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	hartrees
Energy at 0K	-532.148543
Energy at 298.15K
HF Energy	-532.148543
Nuclear repulsion energy	155.757313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3603	43.26
2	A	3622	3469	57.07
3	A	3214	3078	1.57
4	A	3131	2998	8.26
5	A	3061	2932	12.85
6	A	1641	1571	188.79
7	A	1485	1422	19.33
8	A	1481	1418	23.64
9	A	1426	1365	154.35
10	A	1389	1330	65.79
11	A	1338	1281	43.10
12	A	1031	988	3.41
13	A	1018	975	17.02
14	A	995	953	5.93
15	A	751	719	7.46
16	A	632	605	8.47
17	A	516	494	2.20
18	A	420	402	1.32
19	A	370	355	3.06
20	A	345	331	162.34
21	A	40	39	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.060	-0.007
S2	-1.358	-0.119	0.000
C3	1.234	-1.097	-0.001
N4	0.866	1.262	-0.002
H5	0.701	-2.025	-0.182
H6	2.011	-0.968	-0.759
H7	1.728	-1.161	0.973
H8	1.864	1.365	-0.000
H9	0.292	2.086	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6437	1.5024	1.3392	2.1351	2.1520	2.1346	2.0553	2.0263
S2	1.6437		2.7701	2.6178	2.8112	3.5555	3.3986	3.5473	2.7540
C3	1.5024	2.7701		2.3885	1.0850	1.0933	1.0935	2.5416	3.3202
N4	1.3392	2.6178	2.3885		3.2964	2.6190	2.7503	1.0038	1.0043
H5	2.1351	2.8112	1.0850	3.2964		1.7790	1.7705	3.5883	4.1363
H6	2.1520	3.5555	1.0933	2.6190	1.7790		1.7658	2.4575	3.5899
H7	2.1346	3.3986	1.0935	2.7503	1.7705	1.7658		2.7098	3.6765
H8	2.0553	3.5473	2.5416	1.0038	3.5883	2.4575	2.7098		1.7305
H9	2.0263	2.7540	3.3202	1.0043	4.1363	3.5899	3.6765	1.7305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.171	C1	C3	H6	111.026
C1	C3	H7	109.630	C1	N4	H8	121.968
C1	N4	H9	118.998	S2	C1	C3	123.340
S2	C1	N4	122.383	C3	C1	N4	114.272
H5	C3	H6	109.517	H5	C3	H7	108.732
H6	C3	H7	107.702	H8	N4	H9	119.025

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/6-31G(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	0.352
2	S	-0.426
3	C	-0.480
4	N	-0.503
5	H	0.181
6	H	0.145
7	H	0.160
8	H	0.278
9	H	0.294

	x	y	z	Total
	4.448	1.492	0.060	4.692
CHELPG
AIM
ESP

	x	y	z
x	9.756	0.616	-0.008
y	0.616	6.877	-0.005
z	-0.008	-0.005	4.547

<r²>	107.197
(<r²>)^1/2	10.354

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)