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	hartrees
Energy at 0K	-532.217853
Energy at 298.15K
HF Energy	-532.217853
Nuclear repulsion energy	155.922311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3735	3580	41.06
2	A	3601	3451	48.66
3	A	3197	3065	1.49
4	A	3113	2984	7.71
5	A	3052	2926	16.14
6	A	1639	1571	183.70
7	A	1485	1424	10.73
8	A	1479	1418	20.09
9	A	1413	1354	143.92
10	A	1388	1331	123.56
11	A	1337	1282	40.89
12	A	1032	990	2.51
13	A	1018	976	22.46
14	A	996	954	8.41
15	A	749	718	7.74
16	A	623	597	5.59
17	A	517	495	3.15
18	A	418	401	1.10
19	A	370	355	2.49
20	A	356	341	157.89
21	A	48	46	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.059	-0.006
S2	-1.357	-0.116	0.000
C3	1.228	-1.099	-0.001
N4	0.870	1.260	0.000
H5	0.690	-2.023	-0.170
H6	1.995	-0.979	-0.766
H7	1.729	-1.157	0.966
H8	1.867	1.358	-0.007
H9	0.299	2.084	0.015

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6446	1.4976	1.3384	2.1284	2.1445	2.1277	2.0523	2.0257
S2	1.6446		2.7650	2.6171	2.8025	3.5443	3.3965	3.5451	2.7538
C3	1.4976	2.7650		2.3863	1.0816	1.0902	1.0904	2.5397	3.3168
N4	1.3384	2.6171	2.3863		3.2919	2.6201	2.7410	1.0026	1.0030
H5	2.1284	2.8025	1.0816	3.2919		1.7736	1.7659	3.5838	4.1300
H6	2.1445	3.5443	1.0902	2.6201	1.7736		1.7614	2.4606	3.5874
H7	2.1277	3.3965	1.0904	2.7410	1.7659	1.7614		2.7009	3.6686
H8	2.0523	3.5451	2.5397	1.0026	3.5838	2.4606	2.7009		1.7285
H9	2.0257	2.7538	3.3168	1.0030	4.1300	3.5874	3.6686	1.7285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.177	C1	C3	H6	110.951
C1	C3	H7	109.601	C1	N4	H8	121.836
C1	N4	H9	119.114	S2	C1	C3	123.210
S2	C1	N4	122.310	C3	C1	N4	114.475
H5	C3	H6	109.503	H5	C3	H7	108.787
H6	C3	H7	107.761	H8	N4	H9	119.050

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/aug-cc-pVTZ

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	0.371
2	S	-0.394
3	C	-0.883
4	N	-0.272
5	H	0.354
6	H	0.314
7	H	0.320
8	H	0.099
9	H	0.091

	x	y	z	Total
	4.310	1.347	0.029	4.516
CHELPG
AIM
ESP

	x	y	z
x	11.232	0.532	0.009
y	0.532	8.907	-0.012
z	0.009	-0.012	6.404

<r²>	107.451
(<r²>)^1/2	10.366

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)