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	hartrees
Energy at 0K	-492.149990
Energy at 298.15K	-492.153675
HF Energy	-491.604501
Nuclear repulsion energy	93.897233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3505	3321	1.01
2	A'	3122	2958	26.18
3	A'	2736	2593	0.00
4	A'	1682	1594	134.28
5	A'	1432	1357	18.74
6	A'	1234	1169	22.91
7	A'	955	905	50.01
8	A'	725	687	65.67
9	A'	438	415	18.81
10	A"	1074	1017	3.49
11	A"	738	699	78.56
12	A"	348	330	37.18

Atom	x (Å)	y (Å)
N1	1.238	1.051
C2	0.000	0.778
S3	-0.614	-0.885
H4	1.363	2.063
H5	-0.808	1.510
H6	0.608	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2676	2.6793	1.0189	2.0968	2.5724
C2	1.2676		1.7728	1.8728	1.0905	2.3023
S3	2.6793	1.7728		3.5491	2.4030	1.3431
H4	1.0189	1.8728	3.5491		2.2402	3.5856
H5	2.0968	1.0905	2.4030	2.2402		3.2747
H6	2.5724	2.3023	1.3431	3.5856	3.2747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.720	N1	C2	H5	125.374
C2	N1	H4	109.502	C2	S3	H6	94.266
S3	C2	H5	111.906

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: CCSD=FULL/TZVP

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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