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	hartrees
Energy at 0K	-532.113553
Energy at 298.15K
HF Energy	-532.113553
Nuclear repulsion energy	154.685492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3715	3715	38.21
2	A	3574	3574	43.05
3	A	3189	3189	1.73
4	A	3100	3100	7.76
5	A	3032	3032	17.99
6	A	1633	1633	179.34
7	A	1456	1456	8.70
8	A	1454	1454	31.57
9	A	1402	1402	130.11
10	A	1368	1368	111.23
11	A	1323	1323	38.78
12	A	1014	1014	1.00
13	A	1014	1014	21.51
14	A	989	989	6.02
15	A	741	741	7.41
16	A	619	619	6.66
17	A	513	513	5.84
18	A	422	422	1.25
19	A	376	376	2.20
20	A	360	360	153.03
21	A	24	24	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	0.058	0.000
S2	-1.368	-0.119	-0.000
C3	1.240	-1.105	0.000
N4	0.872	1.271	0.000
H5	0.686	-2.046	0.004
H6	1.885	-1.070	-0.891
H7	1.891	-1.066	0.886
H8	1.877	1.378	-0.001
H9	0.294	2.098	-0.001

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6611	1.5059	1.3479	2.1420	2.1517	2.1521	2.0684	2.0400
S2	1.6611		2.7882	2.6361	2.8165	3.5042	3.5077	3.5728	2.7704
C3	1.5059	2.7882		2.4042	1.0913	1.1005	1.1005	2.5633	3.3402
N4	1.3479	2.6361	2.4042		3.3216	2.7012	2.6983	1.0098	1.0097
H5	2.1420	2.8165	1.0913	3.3216		1.7862	1.7865	3.6245	4.1624
H6	2.1517	3.5042	1.1005	2.7012	1.7862		1.7772	2.6044	3.6551
H7	2.1521	3.5077	1.1005	2.6983	1.7865	1.7772		2.5993	3.6534
H8	2.0684	3.5728	2.5633	1.0098	3.6245	2.6044	2.5993		1.7390
H9	2.0400	2.7704	3.3402	1.0097	4.1624	3.6551	3.6534	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.094	C1	C3	H6	110.318
C1	C3	H7	110.352	C1	N4	H8	121.982
C1	N4	H9	119.138	S2	C1	C3	123.307
S2	C1	N4	122.003	C3	C1	N4	114.690
H5	C3	H6	109.158	H5	C3	H7	109.182
H6	C3	H7	107.687	H8	N4	H9	118.880

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: B3PW91/daug-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	-0.034
2	S	-0.589
3	C	1.031
4	N	-0.111
5	H	-0.351
6	H	0.041
7	H	0.038
8	H	0.003
9	H	-0.028

	x	y	z	Total
	4.388	1.374	-0.003	4.598
CHELPG
AIM
ESP

	x	y	z
x	11.443	0.549	-0.000
y	0.549	9.097	0.000
z	-0.000	0.000	6.552

<r²>	108.926
(<r²>)^1/2	10.437

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)