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	hartrees
Energy at 0K	-532.132968
Energy at 298.15K
HF Energy	-532.132968
Nuclear repulsion energy	154.732607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3564	50.37
2	A	3596	3426	59.51
3	A	3209	3057	0.98
4	A	3128	2980	9.41
5	A	3051	2907	15.33
6	A	1628	1551	214.06
7	A	1471	1401	13.89
8	A	1470	1400	32.90
9	A	1422	1354	118.81
10	A	1392	1326	93.29
11	A	1338	1274	32.36
12	A	1032	983	1.82
13	A	1020	972	19.38
14	A	1000	953	7.76
15	A	750	715	7.56
16	A	629	600	9.87
17	A	517	492	4.23
18	A	432	411	1.32
19	A	382	364	3.04
20	A	297	283	167.55
21	A	96	91	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	0.060	-0.007
S2	-1.367	-0.120	0.000
C3	1.242	-1.103	-0.000
N4	0.871	1.270	-0.001
H5	0.705	-2.040	-0.181
H6	2.022	-0.974	-0.768
H7	1.739	-1.164	0.981
H8	1.877	1.373	0.001
H9	0.289	2.097	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6586	1.5087	1.3454	2.1491	2.1628	2.1452	2.0661	2.0373
S2	1.6586		2.7883	2.6346	2.8306	3.5786	3.4210	3.5711	2.7679
C3	1.5087	2.7883		2.4017	1.0941	1.1022	1.1023	2.5566	3.3394
N4	1.3454	2.6346	2.4017		3.3181	2.6356	2.7645	1.0109	1.0119
H5	2.1491	2.8306	1.0941	3.3181		1.7928	1.7851	3.6128	4.1624
H6	2.1628	3.5786	1.1022	2.6356	1.7928		1.7825	2.4744	3.6128
H7	2.1452	3.4210	1.1023	2.7645	1.7851	1.7825		2.7236	3.6971
H8	2.0661	3.5711	2.5566	1.0109	3.6128	2.4744	2.7236		1.7448
H9	2.0373	2.7679	3.3394	1.0119	4.1624	3.6128	3.6971	1.7448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.296	C1	C3	H6	110.902
C1	C3	H7	109.506	C1	N4	H8	121.876
C1	N4	H9	118.909	S2	C1	C3	123.295
S2	C1	N4	122.228	C3	C1	N4	114.471
H5	C3	H6	109.426	H5	C3	H7	108.729
H6	C3	H7	107.921	H8	N4	H9	119.207

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.092
2	S	-0.284
3	C	-0.019
4	N	-0.052
5	H	0.077
6	H	0.057
7	H	0.074
8	H	0.112
9	H	0.128

	x	y	z	Total
	4.506	1.531	0.068	4.760
CHELPG
AIM
ESP

	x	y	z
x	9.595	0.652	-0.015
y	0.652	6.397	0.007
z	-0.015	0.007	3.866

<r²>	108.366
(<r²>)^1/2	10.410

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)