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	hartrees
Energy at 0K	-531.890703
Energy at 298.15K
HF Energy	-531.698238
Nuclear repulsion energy	154.282252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3565	42.60
2	A	3575	3424	53.33
3	A	3207	3071	1.63
4	A	3125	2993	12.20
5	A	3054	2925	18.29
6	A	1625	1556	175.61
7	A	1476	1414	10.72
8	A	1472	1409	18.81
9	A	1412	1352	127.77
10	A	1386	1327	82.17
11	A	1332	1276	29.47
12	A	1031	987	2.91
13	A	1019	975	18.67
14	A	997	955	5.24
15	A	739	708	5.20
16	A	623	597	7.26
17	A	506	485	5.78
18	A	425	407	1.12
19	A	377	361	2.65
20	A	217	208	162.80
21	A	33	32	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.059	-0.008
S2	-1.373	-0.118	0.000
C3	1.244	-1.107	-0.000
N4	0.879	1.271	-0.002
H5	0.707	-2.043	-0.183
H6	2.025	-0.977	-0.768
H7	1.743	-1.171	0.981
H8	1.886	1.370	0.001
H9	0.301	2.102	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6629	1.5130	1.3517	2.1518	2.1666	2.1515	2.0728	2.0434
S2	1.6629		2.7979	2.6459	2.8398	3.5880	3.4320	3.5826	2.7805
C3	1.5130	2.7979		2.4062	1.0942	1.1027	1.1028	2.5589	3.3453
N4	1.3517	2.6459	2.4062		3.3232	2.6366	2.7702	1.0119	1.0127
H5	2.1518	2.8398	1.0942	3.3232		1.7933	1.7862	3.6152	4.1697
H6	2.1666	3.5880	1.1027	2.6366	1.7933		1.7824	2.4728	3.6153
H7	2.1515	3.4320	1.1028	2.7702	1.7862	1.7824		2.7268	3.7036
H8	2.0728	3.5826	2.5589	1.0119	3.6152	2.4728	2.7268		1.7464
H9	2.0434	2.7805	3.3453	1.0127	4.1697	3.6153	3.7036	1.7464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.207	C1	C3	H6	110.871
C1	C3	H7	109.670	C1	N4	H8	121.887
C1	N4	H9	118.891	S2	C1	C3	123.455
S2	C1	N4	122.395	C3	C1	N4	114.144
H5	C3	H6	109.425	H5	C3	H7	108.780
H6	C3	H7	107.830	H8	N4	H9	119.211

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B2PLYP/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	-0.098
2	S	-0.256
3	C	0.017
4	N	-0.036
5	H	0.061
6	H	0.041
7	H	0.058
8	H	0.099
9	H	0.115

	x	y	z	Total
	4.237	1.523	0.068	4.503
CHELPG
AIM
ESP

	x	y	z
x	9.742	0.694	-0.016
y	0.694	6.529	0.010
z	-0.016	0.010	3.863

<r²>	109.144
(<r²>)^1/2	10.447

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)