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	hartrees
Energy at 0K	-532.187489
Energy at 298.15K
HF Energy	-532.187489
Nuclear repulsion energy	154.861838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3582	37.25
2	A	3578	3453	48.04
3	A	3177	3066	1.98
4	A	3085	2977	10.89
5	A	3029	2923	15.96
6	A	1639	1581	155.04
7	A	1486	1434	8.77
8	A	1481	1429	16.01
9	A	1408	1359	130.34
10	A	1389	1341	96.62
11	A	1325	1279	51.13
12	A	1036	1000	1.28
13	A	1021	985	16.93
14	A	989	955	13.61
15	A	733	707	7.71
16	A	627	605	8.73
17	A	515	497	2.26
18	A	427	412	1.47
19	A	376	363	2.82
20	A	332	320	158.64
21	A	36	35	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	0.061	-0.007
S2	-1.366	-0.122	0.000
C3	1.246	-1.101	-0.001
N4	0.868	1.271	-0.002
H5	0.717	-2.034	-0.184
H6	2.025	-0.969	-0.761
H7	1.743	-1.165	0.975
H8	1.869	1.378	-0.000
H9	0.292	2.097	0.018

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6554	1.5116	1.3456	2.1471	2.1630	2.1471	2.0650	2.0365
S2	1.6554		2.7894	2.6328	2.8332	3.5773	3.4213	3.5664	2.7705
C3	1.5116	2.7894		2.4017	1.0875	1.0965	1.0968	2.5563	3.3375
N4	1.3456	2.6328	2.4017		3.3128	2.6331	2.7665	1.0071	1.0075
H5	2.1471	2.8332	1.0875	3.3128		1.7823	1.7744	3.6057	4.1575
H6	2.1630	3.5773	1.0965	2.6331	1.7823		1.7693	2.4725	3.6074
H7	2.1471	3.4213	1.0968	2.7665	1.7744	1.7693		2.7268	3.6966
H8	2.0650	3.5664	2.5563	1.0071	3.6057	2.4725	2.7268		1.7336
H9	2.0365	2.7705	3.3375	1.0075	4.1575	3.6074	3.6966	1.7336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.335	C1	C3	H6	111.063
C1	C3	H7	109.787	C1	N4	H8	122.073
C1	N4	H9	119.171	S2	C1	C3	123.411
S2	C1	N4	122.303	C3	C1	N4	114.281
H5	C3	H6	109.386	H5	C3	H7	108.647
H6	C3	H7	107.549	H8	N4	H9	118.747

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.375
2	S	-0.441
3	C	-0.457
4	N	-0.466
5	H	0.169
6	H	0.132
7	H	0.147
8	H	0.263
9	H	0.279

	x	y	z	Total
	4.460	1.507	0.057	4.708
CHELPG
AIM
ESP

	x	y	z
x	9.864	0.633	-0.008
y	0.633	6.952	-0.005
z	-0.008	-0.005	4.551

<r²>	108.444
(<r²>)^1/2	10.414

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)