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	hartrees
Energy at 0K	-532.191902
Energy at 298.15K
HF Energy	-532.191902
Nuclear repulsion energy	155.673064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3584	44.88
2	A	3619	3457	58.04
3	A	3200	3056	1.67
4	A	3118	2978	7.57
5	A	3054	2917	15.24
6	A	1650	1576	186.29
7	A	1499	1432	11.27
8	A	1493	1426	15.77
9	A	1422	1358	70.58
10	A	1405	1342	228.25
11	A	1346	1285	34.01
12	A	1050	1003	0.24
13	A	1030	984	24.18
14	A	1006	961	14.10
15	A	752	718	7.68
16	A	630	602	9.74
17	A	528	504	3.87
18	A	436	416	1.16
19	A	384	367	2.71
20	A	353	337	161.48
21	A	130	124	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.060	-0.007
S2	-1.358	-0.119	0.000
C3	1.233	-1.100	-0.000
N4	0.868	1.263	-0.000
H5	0.702	-2.030	-0.164
H6	1.996	-0.978	-0.772
H7	1.739	-1.150	0.967
H8	1.867	1.361	-0.005
H9	0.297	2.090	0.015

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6438	1.5042	1.3411	2.1391	2.1503	2.1334	2.0549	2.0297
S2	1.6438		2.7712	2.6203	2.8150	3.5480	3.4043	3.5480	2.7600
C3	1.5042	2.7712		2.3914	1.0840	1.0922	1.0923	2.5410	3.3240
N4	1.3411	2.6203	2.3914		3.3020	2.6252	2.7415	1.0034	1.0041
H5	2.1391	2.8150	1.0840	3.3020		1.7761	1.7692	3.5892	4.1435
H6	2.1503	3.5480	1.0922	2.6252	1.7761		1.7661	2.4646	3.5935
H7	2.1334	3.4043	1.0923	2.7415	1.7692	1.7661		2.6948	3.6711
H8	2.0549	3.5480	2.5410	1.0034	3.5892	2.4646	2.6948		1.7302
H9	2.0297	2.7600	3.3240	1.0041	4.1435	3.5935	3.6711	1.7302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.423	C1	C3	H6	110.823
C1	C3	H7	109.475	C1	N4	H8	121.774
C1	N4	H9	119.173	S2	C1	C3	123.294
S2	C1	N4	122.443	C3	C1	N4	114.257
H5	C3	H6	109.403	H5	C3	H7	108.762
H6	C3	H7	107.893	H8	N4	H9	119.052

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/Def2TZVPP

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	0.124
2	S	-0.315
3	C	-0.207
4	N	-0.187
5	H	0.097
6	H	0.085
7	H	0.103
8	H	0.141
9	H	0.159

	x	y	z	Total
	4.399	1.418	0.039	4.622
CHELPG
AIM
ESP

	x	y	z
x	10.497	0.623	-0.008
y	0.623	7.600	-0.006
z	-0.008	-0.006	5.342

<r²>	107.602
(<r²>)^1/2	10.373

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)