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	hartrees
Energy at 0K	-532.123998
Energy at 298.15K
HF Energy	-532.123998
Nuclear repulsion energy	155.053626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3723	3585	28.92
2	A	3593	3459	41.50
3	A	3174	3056	3.76
4	A	3102	2986	17.14
5	A	3039	2926	20.91
6	A	1678	1615	170.40
7	A	1506	1450	16.89
8	A	1490	1434	18.32
9	A	1417	1364	131.26
10	A	1403	1351	126.82
11	A	1342	1292	61.57
12	A	1043	1004	2.05
13	A	1021	983	9.72
14	A	1000	963	26.33
15	A	746	719	8.56
16	A	634	611	18.13
17	A	505	486	12.70
18	A	435	418	1.10
19	A	378	364	3.21
20	A	353	340	211.92
21	A	50	48	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	0.062	-0.015
S2	-1.364	-0.115	0.001
C3	1.232	-1.106	-0.000
N4	0.878	1.266	-0.002
H5	0.759	-1.981	-0.441
H6	2.163	-0.892	-0.536
H7	1.487	-1.350	1.036
H8	1.879	1.369	-0.000
H9	0.308	2.096	0.031

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6564	1.5057	1.3426	2.1413	2.1720	2.1333	2.0635	2.0342
S2	1.6564		2.7788	2.6333	2.8611	3.6511	3.2755	3.5672	2.7726
C3	1.5057	2.7788		2.3983	1.0875	1.0951	1.0951	2.5589	3.3328
N4	1.3426	2.6333	2.3983		3.2786	2.5676	2.8796	1.0069	1.0072
H5	2.1413	2.8611	1.0875	3.2786		1.7789	1.7636	3.5601	4.1290
H6	2.1720	3.6511	1.0951	2.5676	1.7789		1.7715	2.3411	3.5620
H7	2.1333	3.2755	1.0951	2.8796	1.7636	1.7715		2.9366	3.7782
H8	2.0635	3.5672	2.5589	1.0069	3.5601	2.3411	2.9366		1.7313
H9	2.0342	2.7726	3.3328	1.0072	4.1290	3.5620	3.7782	1.7313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.280	C1	C3	H6	112.294
C1	C3	H7	109.199	C1	N4	H8	122.219
C1	N4	H9	119.229	S2	C1	C3	122.922
S2	C1	N4	122.465	C3	C1	N4	114.587
H5	C3	H6	109.180	H5	C3	H7	107.799
H6	C3	H7	107.960	H8	N4	H9	118.532

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3PW91/6-311G*

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	0.083
2	S	-0.195
3	C	-0.697
4	N	-0.719
5	H	0.278
6	H	0.225
7	H	0.260
8	H	0.368
9	H	0.395

	x	y	z	Total
	4.612	1.522	0.109	4.858
CHELPG
AIM
ESP

	x	y	z
x	10.216	0.709	-0.026
y	0.709	6.767	0.007
z	-0.026	0.007	3.980

<r²>	108.470
(<r²>)^1/2	10.415

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)