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	hartrees
Energy at 0K	-492.199749
Energy at 298.15K	-492.203442
HF Energy	-491.625375
Nuclear repulsion energy	94.188341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3365	6.37
2	A'	3110	2977	17.57
3	A'	2732	2614	2.11
4	A'	1692	1620	142.29
5	A'	1407	1346	21.76
6	A'	1224	1172	24.41
7	A'	947	906	49.40
8	A'	726	695	63.79
9	A'	430	411	19.62
10	A"	1084	1037	2.77
11	A"	741	709	72.35
12	A"	359	344	28.28

Atom	x (Å)	y (Å)
N1	1.235	1.048
C2	0.000	0.772
S3	-0.613	-0.880
H4	1.370	2.056
H5	-0.806	1.506
H6	0.602	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2657	2.6715	1.0168	2.0916	2.5745
C2	1.2657		1.7627	1.8775	1.0900	2.2993
S3	2.6715	1.7627		3.5435	2.3944	1.3408
H4	1.0168	1.8775	3.5435		2.2438	3.5864
H5	2.0916	1.0900	2.3944	2.2438		3.2716
H6	2.5745	2.2993	1.3408	3.5864	3.2716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.968	N1	C2	H5	125.052
C2	N1	H4	110.206	C2	S3	H6	94.638
S3	C2	H5	111.980

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

using model chemistry: CCD/aug-cc-pVTZ

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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