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	hartrees
Energy at 0K	-492.564650
Energy at 298.15K	-492.568356
HF Energy	-492.421258
Nuclear repulsion energy	93.887591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3472	3292	0.02	196.01	0.32	0.49
2	A'	3114	2953	32.68	104.95	0.42	0.59
3	A'	2737	2596	1.13	104.45	0.35	0.52
4	A'	1670	1584	141.26	12.03	0.24	0.38
5	A'	1416	1343	23.21	7.82	0.17	0.29
6	A'	1227	1164	32.53	16.76	0.68	0.81
7	A'	956	906	52.52	6.35	0.63	0.78
8	A'	723	686	72.54	4.77	0.25	0.40
9	A'	434	412	16.83	3.39	0.46	0.63
10	A"	1071	1016	3.97	0.38	0.75	0.86
11	A"	742	704	76.30	5.16	0.75	0.86
12	A"	392	372	42.63	1.23	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.245	1.043
C2	0.000	0.776
S3	-0.618	-0.879
H4	1.386	2.056
H5	-0.819	1.502
H6	0.600	-1.451

	N1	C2	S3	H4	H5	H6
N1		1.2736	2.6767	1.0230	2.1143	2.5759
C2	1.2736		1.7662	1.8868	1.0946	2.3058
S3	2.6767	1.7662		3.5538	2.3899	1.3451
H4	1.0230	1.8868	3.5538		2.2728	3.5940
H5	2.1143	1.0946	2.3899	2.2728		3.2761
H6	2.5759	2.3058	1.3451	3.5940	3.2761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.586	N1	C2	H5	126.287
C2	N1	H4	110.005	C2	S3	H6	94.683
S3	C2	H5	111.127

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

using model chemistry: B2PLYP=FULL/6-31G*

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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