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	hartrees
Energy at 0K	-531.940605
Energy at 298.15K
HF Energy	-531.940605
Nuclear repulsion energy	155.761505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3738	41.22
2	A	3602	3602	49.00
3	A	3189	3189	1.45
4	A	3104	3104	8.20
5	A	3042	3042	15.08
6	A	1637	1637	184.83
7	A	1480	1480	11.73
8	A	1476	1476	23.78
9	A	1417	1417	145.61
10	A	1386	1386	100.66
11	A	1338	1338	37.35
12	A	1032	1032	2.20
13	A	1021	1021	20.35
14	A	998	998	7.66
15	A	751	751	7.47
16	A	627	627	6.94
17	A	518	518	4.03
18	A	425	425	1.20
19	A	377	377	2.66
20	A	326	326	158.14
21	A	50	50	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.277	0.060	-0.005
S2	-1.357	-0.117	0.000
C3	1.229	-1.100	-0.001
N4	0.870	1.261	0.001
H5	0.688	-2.030	-0.139
H6	1.977	-0.993	-0.791
H7	1.759	-1.139	0.956
H8	1.869	1.360	-0.007
H9	0.296	2.087	0.011

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6443	1.5002	1.3399	2.1338	2.1483	2.1345	2.0557	2.0271
S2	1.6443		2.7670	2.6190	2.8038	3.5373	3.4163	3.5487	2.7546
C3	1.5002	2.7670		2.3889	1.0850	1.0939	1.0940	2.5423	3.3206
N4	1.3399	2.6190	2.3889		3.2997	2.6340	2.7325	1.0047	1.0051
H5	2.1338	2.8038	1.0850	3.2997		1.7786	1.7722	3.5928	4.1381
H6	2.1483	3.5373	1.0939	2.6340	1.7786		1.7666	2.4830	3.5995
H7	2.1345	3.4163	1.0940	2.7325	1.7722	1.7666		2.6806	3.6660
H8	2.0557	3.5487	2.5423	1.0047	3.5928	2.4830	2.6806		1.7334
H9	2.0271	2.7546	3.3206	1.0051	4.1381	3.5995	3.6660	1.7334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.223	C1	C3	H6	110.846
C1	C3	H7	109.741	C1	N4	H8	121.859
C1	N4	H9	118.948	S2	C1	C3	123.205
S2	C1	N4	122.390	C3	C1	N4	114.401
H5	C3	H6	109.432	H5	C3	H7	108.844
H6	C3	H7	107.695	H8	N4	H9	119.192

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: PBE1PBE/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	0.075
2	S	-0.320
3	C	-0.267
4	N	-0.163
5	H	0.132
6	H	0.102
7	H	0.118
8	H	0.156
9	H	0.167

	x	y	z	Total
	4.343	1.446	0.026	4.578
CHELPG
AIM
ESP

	x	y	z
x	10.421	0.571	-0.005
y	0.571	7.529	0.001
z	-0.005	0.001	4.944

<r²>	107.451
(<r²>)^1/2	10.366

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: PBE1PBE/cc-pV(T+d)Z

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)