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	hartrees
Energy at 0K	-532.184200
Energy at 298.15K
HF Energy	-532.184200
Nuclear repulsion energy	155.570428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3748	3593	30.75
2	A	3616	3466	46.90
3	A	3199	3067	3.77
4	A	3125	2996	16.90
5	A	3061	2934	19.90
6	A	1685	1615	182.07
7	A	1511	1449	19.56
8	A	1496	1434	21.77
9	A	1428	1368	160.13
10	A	1409	1351	104.92
11	A	1352	1296	55.35
12	A	1045	1002	2.39
13	A	1024	981	11.02
14	A	1007	966	23.79
15	A	755	724	9.06
16	A	637	611	17.50
17	A	506	485	11.14
18	A	433	415	1.02
19	A	376	361	5.78
20	A	359	344	209.38
21	A	48	46	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	0.062	-0.014
S2	-1.360	-0.114	0.001
C3	1.227	-1.103	-0.000
N4	0.876	1.260	-0.002
H5	0.747	-1.983	-0.412
H6	2.142	-0.896	-0.561
H7	1.508	-1.324	1.032
H8	1.876	1.361	-0.000
H9	0.310	2.090	0.032

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6497	1.5012	1.3387	2.1350	2.1634	2.1266	2.0573	2.0286
S2	1.6497		2.7700	2.6249	2.8466	3.6316	3.2791	3.5559	2.7652
C3	1.5012	2.7700		2.3891	1.0844	1.0921	1.0921	2.5472	3.3218
N4	1.3387	2.6249	2.3891		3.2721	2.5617	2.8545	1.0044	1.0047
H5	2.1350	2.8466	1.0844	3.2721		1.7750	1.7602	3.5532	4.1203
H6	2.1634	3.6316	1.0921	2.5617	1.7750		1.7666	2.3400	3.5523
H7	2.1266	3.2791	1.0921	2.8545	1.7602	1.7666		2.8997	3.7535
H8	2.0573	3.5559	2.5472	1.0044	3.5532	2.3400	2.8997		1.7274
H9	2.0286	2.7652	3.3218	1.0047	4.1203	3.5523	3.7535	1.7274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.281	C1	C3	H6	112.107
C1	C3	H7	109.160	C1	N4	H8	122.165
C1	N4	H9	119.229	S2	C1	C3	122.998
S2	C1	N4	122.551	C3	C1	N4	114.426
H5	C3	H6	109.274	H5	C3	H7	107.943
H6	C3	H7	107.959	H8	N4	H9	118.585

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B1B95/6-311G*

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	0.087
2	S	-0.194
3	C	-0.696
4	N	-0.719
5	H	0.277
6	H	0.225
7	H	0.259
8	H	0.368
9	H	0.395

	x	y	z	Total
	4.592	1.513	0.110	4.836
CHELPG
AIM
ESP

	x	y	z
x	10.154	0.704	-0.026
y	0.704	6.718	0.009
z	-0.026	0.009	3.969

<r²>	107.865
(<r²>)^1/2	10.386

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)