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	hartrees
Energy at 0K	-532.226431
Energy at 298.15K
HF Energy	-532.226431
Nuclear repulsion energy	155.792475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3744	3586	40.59
2	A	3609	3457	48.17
3	A	3194	3059	1.63
4	A	3108	2977	8.79
5	A	3048	2920	15.54
6	A	1643	1574	178.79
7	A	1488	1425	10.41
8	A	1483	1420	20.21
9	A	1417	1358	140.11
10	A	1392	1333	113.02
11	A	1340	1284	40.28
12	A	1037	993	1.43
13	A	1024	980	21.19
14	A	999	957	9.58
15	A	749	718	7.48
16	A	627	601	7.19
17	A	519	497	4.04
18	A	425	408	1.20
19	A	378	362	2.64
20	A	329	315	158.24
21	A	60	57	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	0.060	-0.006
S2	-1.357	-0.117	0.000
C3	1.229	-1.100	-0.001
N4	0.869	1.262	0.000
H5	0.690	-2.028	-0.149
H6	1.983	-0.989	-0.783
H7	1.750	-1.145	0.959
H8	1.868	1.361	-0.006
H9	0.296	2.086	0.012

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6441	1.5005	1.3398	2.1331	2.1481	2.1333	2.0549	2.0265
S2	1.6441		2.7669	2.6188	2.8044	3.5401	3.4103	3.5475	2.7547
C3	1.5005	2.7669		2.3893	1.0835	1.0923	1.0925	2.5428	3.3201
N4	1.3398	2.6188	2.3893		3.2982	2.6308	2.7366	1.0035	1.0039
H5	2.1331	2.8044	1.0835	3.2982		1.7760	1.7693	3.5909	4.1362
H6	2.1481	3.5401	1.0923	2.6308	1.7760		1.7643	2.4780	3.5966
H7	2.1333	3.4103	1.0925	2.7366	1.7693	1.7643		2.6884	3.6676
H8	2.0549	3.5475	2.5428	1.0035	3.5909	2.4780	2.6884		1.7307
H9	2.0265	2.7547	3.3201	1.0039	4.1362	3.5966	3.6676	1.7307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.234	C1	C3	H6	110.902
C1	C3	H7	109.714	C1	N4	H8	121.889
C1	N4	H9	118.996	S2	C1	C3	123.190
S2	C1	N4	122.388	C3	C1	N4	114.418
H5	C3	H6	109.423	H5	C3	H7	108.795
H6	C3	H7	107.711	H8	N4	H9	119.116

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: mPW1PW91/cc-pV(T+d)Z

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	0.074
2	S	-0.319
3	C	-0.224
4	N	-0.148
5	H	0.119
6	H	0.089
7	H	0.105
8	H	0.146
9	H	0.157

	x	y	z	Total
	4.343	1.441	0.032	4.576
CHELPG
AIM
ESP

	x	y	z
x	10.394	0.576	-0.005
y	0.576	7.494	0.001
z	-0.005	0.001	4.930

<r²>	107.384
(<r²>)^1/2	10.363

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: mPW1PW91/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)