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	hartrees
Energy at 0K	-492.023895
Energy at 298.15K	-492.027582
HF Energy	-491.558608
Nuclear repulsion energy	93.904125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3351	1.40
2	A'	3151	2979	27.19
3	A'	2778	2626	0.13
4	A'	1681	1589	146.42
5	A'	1426	1349	15.87
6	A'	1234	1167	20.65
7	A'	972	919	57.97
8	A'	742	702	66.32
9	A'	436	412	21.32
10	A"	1075	1016	2.68
11	A"	738	698	89.84
12	A"	350	331	35.45

Atom	x (Å)	y (Å)
N1	1.249	1.045
C2	0.000	0.771
S3	-0.620	-0.879
H4	1.383	2.056
H5	-0.804	1.510
H6	0.590	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2788	2.6820	1.0199	2.1047	2.5755
C2	1.2788		1.7627	1.8877	1.0913	2.2936
S3	2.6820	1.7627		3.5531	2.3955	1.3359
H4	1.0199	1.8877	3.5531		2.2541	3.5895
H5	2.1047	1.0913	2.3955	2.2541		3.2669
H6	2.5755	2.2936	1.3359	3.5895	3.2669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.934	N1	C2	H5	125.075
C2	N1	H4	109.905	C2	S3	H6	94.489
S3	C2	H5	111.991

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

using model chemistry: QCISD/6-31+G**

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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