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	hartrees
Energy at 0K	-532.110156
Energy at 298.15K
HF Energy	-532.110156
Nuclear repulsion energy	154.929916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3742	53.13
2	A	3599	3599	72.55
3	A	3196	3196	1.16
4	A	3132	3132	7.29
5	A	3060	3060	11.75
6	A	1642	1642	210.41
7	A	1463	1463	10.93
8	A	1459	1459	41.63
9	A	1410	1410	112.22
10	A	1379	1379	165.09
11	A	1332	1332	39.66
12	A	1022	1022	14.00
13	A	1016	1016	16.26
14	A	998	998	7.41
15	A	747	747	11.07
16	A	629	629	9.94
17	A	508	508	4.93
18	A	430	430	1.13
19	A	379	379	3.22
20	A	369	369	158.32
21	A	68	68	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	0.059	-0.007
S2	-1.366	-0.116	0.000
C3	1.237	-1.106	-0.000
N4	0.876	1.265	-0.001
H5	0.694	-2.035	-0.173
H6	2.009	-0.977	-0.772
H7	1.736	-1.159	0.978
H8	1.881	1.361	-0.002
H9	0.303	2.096	0.019

	C1	S2	C3	N4	H5	H6	H7	H8	H9
C1		1.6562	1.5072	1.3456	2.1409	2.1549	2.1374	2.0630	2.0374
S2	1.6562		2.7854	2.6340	2.8208	3.5677	3.4152	3.5674	2.7711
C3	1.5072	2.7854		2.3984	1.0906	1.0985	1.0991	2.5490	3.3354
N4	1.3456	2.6340	2.3984		3.3102	2.6272	2.7516	1.0092	1.0096
H5	2.1409	2.8208	1.0906	3.3102		1.7914	1.7831	3.6016	4.1541
H6	2.1549	3.5677	1.0985	2.6272	1.7914		1.7798	2.4639	3.6022
H7	2.1374	3.4152	1.0991	2.7516	1.7831	1.7798		2.7067	3.6829
H8	2.0630	3.5674	2.5490	1.0092	3.6016	2.4639	2.7067		1.7413
H9	2.0374	2.7711	3.3354	1.0096	4.1541	3.6022	3.6829	1.7413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.962	C1	C3	H6	110.603
C1	C3	H7	109.192	C1	N4	H8	121.694
C1	N4	H9	119.092	S2	C1	C3	123.339
S2	C1	N4	122.338	C3	C1	N4	114.317
H5	C3	H6	109.831	H5	C3	H7	109.042
H6	C3	H7	108.169	H8	N4	H9	119.207

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)

using model chemistry: M06-2X/aug-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	0.026
2	S	-0.139
3	C	0.747
4	N	0.046
5	H	-0.225
6	H	-0.174
7	H	-0.107
8	H	-0.113
9	H	-0.060

	x	y	z	Total
	4.371	1.341	0.045	4.572
CHELPG
AIM
ESP

	x	y	z
x	11.310	0.600	0.005
y	0.600	8.720	-0.018
z	0.005	-0.018	6.328

<r²>	108.746
(<r²>)^1/2	10.428

All results from a given calculation for CH3CSNH2 (Ethanethioamide)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CSNH₂ (Ethanethioamide)