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	hartrees
Energy at 0K	-532.256626
Energy at 298.15K
HF Energy	-532.256626
Nuclear repulsion energy	155.153153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3696	38.21
2	A	3568	3568	43.59
3	A	3159	3159	1.76
4	A	3068	3068	9.27
5	A	3018	3018	18.32
6	A	1640	1640	154.71
7	A	1491	1491	8.76
8	A	1483	1483	9.65
9	A	1404	1404	37.24
10	A	1378	1378	249.27
11	A	1322	1322	40.06
12	A	1036	1036	0.71
13	A	1020	1020	22.96
14	A	989	989	17.33
15	A	734	734	7.32
16	A	614	614	5.55
17	A	518	518	4.14
18	A	429	429	1.12
19	A	379	379	1.92
20	A	353	353	158.49
21	A	50	50	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.060	-0.005
S2	-1.364	-0.119	0.000
C3	1.237	-1.103	-0.000
N4	0.871	1.268	0.001
H5	0.703	-2.035	-0.143
H6	1.987	-0.994	-0.788
H7	1.764	-1.145	0.956
H8	1.872	1.369	-0.010
H9	0.301	2.097	0.011

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6510	1.5077	1.3459	2.1419	2.1551	2.1412	2.0635	2.0379
S2	1.6510		2.7810	2.6298	2.8219	3.5516	3.4279	3.5616	2.7718
C3	1.5077	2.7810		2.3991	1.0837	1.0928	1.0930	2.5531	3.3348
N4	1.3459	2.6298	2.3991		3.3102	2.6426	2.7438	1.0064	1.0066
H5	2.1419	2.8219	1.0837	3.3102		1.7747	1.7686	3.6024	4.1549
H6	2.1551	3.5516	1.0928	2.6426	1.7747		1.7647	2.4910	3.6107
H7	2.1412	3.4279	1.0930	2.7438	1.7686	1.7647		2.6954	3.6803
H8	2.0635	3.5616	2.5531	1.0064	3.6024	2.4910	2.6954		1.7316
H9	2.0379	2.7718	3.3348	1.0066	4.1549	3.6107	3.6803	1.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.424	C1	C3	H6	110.927
C1	C3	H7	109.809	C1	N4	H8	121.963
C1	N4	H9	119.359	S2	C1	C3	123.323
S2	C1	N4	122.360	C3	C1	N4	114.313
H5	C3	H6	109.250	H5	C3	H7	108.690
H6	C3	H7	107.669	H8	N4	H9	118.676

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	0.402
2	S	-0.437
3	C	-0.188
4	N	-0.680
5	H	0.166
6	H	0.164
7	H	0.169
8	H	0.201
9	H	0.203

	x	y	z	Total
	4.279	1.351	0.014	4.488
CHELPG
AIM
ESP

	x	y	z
x	11.292	0.574	0.011
y	0.574	8.802	-0.014
z	0.011	-0.014	6.296

<r²>	108.644
(<r²>)^1/2	10.423

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)