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	hartrees
Energy at 0K	-532.261516
Energy at 298.15K
HF Energy	-532.261516
Nuclear repulsion energy	155.150649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3696	3568	35.68
2	A	3565	3442	41.17
3	A	3164	3054	2.20
4	A	3070	2964	11.50
5	A	3021	2916	19.14
6	A	1638	1581	153.97
7	A	1490	1438	8.55
8	A	1483	1432	10.77
9	A	1405	1356	45.41
10	A	1381	1333	213.06
11	A	1324	1278	39.10
12	A	1039	1003	0.22
13	A	1022	987	21.73
14	A	989	955	15.80
15	A	732	707	7.26
16	A	618	597	7.02
17	A	516	498	3.82
18	A	427	412	1.24
19	A	379	366	2.49
20	A	318	307	156.47
21	A	49	47	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.060	-0.004
S2	-1.364	-0.119	0.000
C3	1.238	-1.103	-0.000
N4	0.872	1.267	-0.000
H5	0.699	-2.038	-0.104
H6	1.960	-1.011	-0.816
H7	1.798	-1.121	0.938
H8	1.872	1.369	-0.003
H9	0.300	2.094	0.010

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6514	1.5078	1.3457	2.1413	2.1528	2.1433	2.0630	2.0350
S2	1.6514		2.7817	2.6304	2.8191	3.5369	3.4473	3.5617	2.7688
C3	1.5078	2.7817		2.3984	1.0836	1.0930	1.0932	2.5519	3.3324
N4	1.3457	2.6304	2.3984		3.3108	2.6532	2.7282	1.0057	1.0059
H5	2.1413	2.8191	1.0836	3.3108		1.7749	1.7704	3.6041	4.1528
H6	2.1528	3.5369	1.0930	2.6532	1.7749		1.7646	2.5162	3.6169
H7	2.1433	3.4473	1.0932	2.7282	1.7704	1.7646		2.6628	3.6672
H8	2.0630	3.5617	2.5519	1.0057	3.6041	2.5162	2.6628		1.7321
H9	2.0350	2.7688	3.3324	1.0059	4.1528	3.6169	3.6672	1.7321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.368	C1	C3	H6	110.720
C1	C3	H7	109.957	C1	N4	H8	121.979
C1	N4	H9	119.148	S2	C1	C3	123.339
S2	C1	N4	122.390	C3	C1	N4	114.268
H5	C3	H6	109.253	H5	C3	H7	108.842
H6	C3	H7	107.637	H8	N4	H9	118.873

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/cc-pV(T+d)Z

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	0.086
2	S	-0.300
3	C	-0.267
4	N	-0.171
5	H	0.129
6	H	0.099
7	H	0.110
8	H	0.153
9	H	0.161

	x	y	z	Total
	4.270	1.440	0.025	4.506
CHELPG
AIM
ESP

	x	y	z
x	10.546	0.586	-0.005
y	0.586	7.630	0.002
z	-0.005	0.002	4.950

<r²>	108.396
(<r²>)^1/2	10.411

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)