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	hartrees
Energy at 0K	-492.179540
Energy at 298.15K	-492.183245
HF Energy	-491.618558
Nuclear repulsion energy	94.394376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3332	6.42
2	A'	3112	2935	17.99
3	A'	2731	2575	2.40
4	A'	1695	1599	140.26
5	A'	1412	1332	20.61
6	A'	1223	1153	23.57
7	A'	954	900	52.25
8	A'	735	693	62.49
9	A'	432	407	20.18
10	A"	1088	1026	2.95
11	A"	743	701	74.07
12	A"	365	344	28.24

Atom	x (Å)	y (Å)
N1	1.235	1.045
C2	0.000	0.767
S3	-0.613	-0.877
H4	1.371	2.053
H5	-0.804	1.505
H6	0.598	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2655	2.6658	1.0170	2.0900	2.5719
C2	1.2655		1.7548	1.8791	1.0908	2.2936
S3	2.6658	1.7548		3.5379	2.3890	1.3383
H4	1.0170	1.8791	3.5379		2.2429	3.5840
H5	2.0900	1.0908	2.3890	2.2429		3.2675
H6	2.5719	2.2936	1.3383	3.5840	3.2675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.106	N1	C2	H5	124.825
C2	N1	H4	110.348	C2	S3	H6	94.770
S3	C2	H5	112.069

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

using model chemistry: CCD/6-311+G(3df,2p)

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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