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	hartrees
Energy at 0K	-492.078919
Energy at 298.15K	-492.082583
HF Energy	-491.588205
Nuclear repulsion energy	93.226656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3472	2.32
2	A'	3096	3096	22.26
3	A'	2701	2701	0.52
4	A'	1651	1651	147.66
5	A'	1385	1385	20.82
6	A'	1217	1217	23.00
7	A'	935	935	49.06
8	A'	717	717	61.77
9	A'	423	423	18.70
10	A"	1050	1050	2.70
11	A"	722	722	71.05
12	A"	354	354	27.17

Atom	x (Å)	y (Å)
N1	1.253	1.053
C2	0.000	0.779
S3	-0.622	-0.886
H4	1.384	2.071
H5	-0.814	1.523
H6	0.606	-1.461

	N1	C2	S3	H4	H5	H6
N1		1.2829	2.6979	1.0265	2.1205	2.5960
C2	1.2829		1.7781	1.8934	1.1029	2.3207
S3	2.6979	1.7781		3.5739	2.4174	1.3555
H4	1.0265	1.8934	3.5739		2.2658	3.6168
H5	2.1205	1.1029	2.4174	2.2658		3.3048
H6	2.5960	2.3207	1.3555	3.6168	3.3048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.791	N1	C2	H5	125.267
C2	N1	H4	109.640	C2	S3	H6	94.601
S3	C2	H5	111.943

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

using model chemistry: QCISD/daug-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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