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	hartrees
Energy at 0K	-532.079363
Energy at 298.15K
HF Energy	-532.079363
Nuclear repulsion energy	154.884454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3588	41.00
2	A	3602	3452	51.48
3	A	3190	3057	2.57
4	A	3128	2998	13.64
5	A	3055	2928	16.61
6	A	1649	1581	191.11
7	A	1504	1441	16.48
8	A	1481	1419	15.89
9	A	1417	1358	140.86
10	A	1404	1345	70.84
11	A	1337	1281	60.08
12	A	1040	996	2.09
13	A	1017	975	7.27
14	A	993	952	22.17
15	A	749	718	7.91
16	A	638	611	18.68
17	A	505	484	6.96
18	A	435	417	1.53
19	A	376	360	3.58
20	A	351	336	198.02
21	A	62	59	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.063	-0.014
S2	-1.364	-0.117	0.001
C3	1.235	-1.107	-0.001
N4	0.876	1.270	-0.000
H5	0.797	-1.947	-0.539
H6	2.209	-0.862	-0.440
H7	1.398	-1.424	1.035
H8	1.878	1.376	-0.006
H9	0.299	2.097	0.028

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6585	1.5080	1.3442	2.1398	2.1774	2.1339	2.0648	2.0341
S2	1.6585		2.7821	2.6348	2.8833	3.6765	3.2268	3.5696	2.7688
C3	1.5080	2.7821		2.4040	1.0894	1.0958	1.0956	2.5644	3.3380
N4	1.3442	2.6348	2.4040		3.2626	2.5523	2.9334	1.0079	1.0087
H5	2.1398	2.8833	1.0894	3.2626		1.7831	1.7638	3.5343	4.1136
H6	2.1774	3.6765	1.0958	2.5523	1.7831		1.7752	2.3030	3.5526
H7	2.1339	3.2268	1.0956	2.9334	1.7638	1.7752		3.0254	3.8237
H8	2.0648	3.5696	2.5644	1.0079	3.5343	2.3030	3.0254		1.7368
H9	2.0341	2.7688	3.3380	1.0087	4.1136	3.5526	3.8237	1.7368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.891	C1	C3	H6	112.527
C1	C3	H7	109.066	C1	N4	H8	122.119
C1	N4	H9	118.965	S2	C1	C3	122.876
S2	C1	N4	122.333	C3	C1	N4	114.767
H5	C3	H6	109.366	H5	C3	H7	107.650
H6	C3	H7	108.207	H8	N4	H9	118.911

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3PW91/6-31G**

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	0.138
2	S	-0.244
3	C	-0.432
4	N	-0.568
5	H	0.185
6	H	0.131
7	H	0.178
8	H	0.296
9	H	0.315

	x	y	z	Total
	4.592	1.507	0.099	4.834
CHELPG
AIM
ESP

	x	y	z
x	9.595	0.759	-0.023
y	0.759	6.432	-0.009
z	-0.023	-0.009	3.886

<r²>	108.224
(<r²>)^1/2	10.403

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)