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	hartrees
Energy at 0K	-532.160752
Energy at 298.15K
HF Energy	-532.160752
Nuclear repulsion energy	153.348396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3569	23.40
2	A	3455	3442	25.74
3	A	3077	3065	3.93
4	A	3000	2988	18.19
5	A	2949	2938	25.26
6	A	1593	1587	136.84
7	A	1458	1452	9.65
8	A	1442	1436	9.13
9	A	1363	1358	16.32
10	A	1339	1334	200.18
11	A	1274	1269	59.64
12	A	1011	1007	1.38
13	A	988	984	12.56
14	A	947	943	24.44
15	A	704	702	7.07
16	A	605	603	10.95
17	A	484	482	13.20
18	A	420	418	1.27
19	A	365	364	1.23
20	A	298	296	167.70
21	A	51	51	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	0.062	-0.014
S2	-1.381	-0.118	0.001
C3	1.251	-1.117	-0.000
N4	0.885	1.281	-0.000
H5	0.779	-1.993	-0.453
H6	2.187	-0.891	-0.534
H7	1.504	-1.368	1.042
H8	1.896	1.388	-0.006
H9	0.306	2.116	0.030

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6775	1.5226	1.3580	2.1586	2.1887	2.1546	2.0847	2.0539
S2	1.6775		2.8144	2.6634	2.8960	3.6897	3.3122	3.6062	2.7994
C3	1.5226	2.8144		2.4253	1.0934	1.1015	1.1014	2.5861	3.3674
N4	1.3580	2.6634	2.4253		3.3072	2.5881	2.9133	1.0161	1.0162
H5	2.1586	2.8960	1.0934	3.3072		1.7900	1.7747	3.5885	4.1640
H6	2.1887	3.6897	1.1015	2.5881	1.7900		1.7825	2.3572	3.5911
H7	2.1546	3.3122	1.1014	2.9133	1.7747	1.7825		2.9742	3.8203
H8	2.0847	3.6062	2.5861	1.0161	3.5885	2.3572	2.9742		1.7487
H9	2.0539	2.7994	3.3674	1.0162	4.1640	3.5911	3.8203	1.7487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.127	C1	C3	H6	112.042
C1	C3	H7	109.348	C1	N4	H8	122.163
C1	N4	H9	119.091	S2	C1	C3	123.086
S2	C1	N4	122.314	C3	C1	N4	114.575
H5	C3	H6	109.273	H5	C3	H7	107.914
H6	C3	H7	108.026	H8	N4	H9	118.740

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: BLYP/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	-0.065
2	S	-0.195
3	C	-0.266
4	N	-0.341
5	H	0.153
6	H	0.105
7	H	0.141
8	H	0.220
9	H	0.249

	x	y	z	Total
	4.469	1.511	0.091	4.719
CHELPG
AIM
ESP

	x	y	z
x	10.803	0.724	-0.031
y	0.724	7.376	0.018
z	-0.031	0.018	4.160

<r²>	110.834
(<r²>)^1/2	10.528

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)