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	hartrees
Energy at 0K	-492.602014
Energy at 298.15K	-492.605715
HF Energy	-492.452559
Nuclear repulsion energy	93.597898

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'	3458	3314	0.67	220.54	0.31	0.48
2	A'	3080	2952	33.24	131.50	0.39	0.56
3	A'	2710	2598	0.32	109.05	0.27	0.43
4	A'	1659	1590	144.04	12.40	0.23	0.37
5	A'	1378	1321	26.83	5.12	0.11	0.20
6	A'	1202	1152	28.98	13.96	0.59	0.74
7	A'	927	889	43.42	5.34	0.51	0.67
8	A'	709	679	66.68	4.85	0.24	0.38
9	A'	424	406	15.68	3.46	0.44	0.61
10	A"	1056	1012	2.87	0.54	0.75	0.86
11	A"	732	701	64.82	3.58	0.75	0.86
12	A"	400	383	36.69	4.86	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.047
C2	0.000	0.778
S3	-0.618	-0.883
H4	1.375	2.066
H5	-0.828	1.508
H6	0.615	-1.443

	N1	C2	S3	H4	H5	H6
N1		1.2753	2.6836	1.0276	2.1253	2.5681
C2	1.2753		1.7728	1.8839	1.1036	2.3046
S3	2.6836	1.7728		3.5597	2.4006	1.3540
H4	1.0276	1.8839	3.5597		2.2723	3.5902
H5	2.1253	1.1036	2.4006	2.2723		3.2847
H6	2.5681	2.3046	1.3540	3.5902	3.2847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.543	N1	C2	H5	126.457
C2	N1	H4	109.306	C2	S3	H6	94.000
S3	C2	H5	110.999

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

using model chemistry: B2PLYP=FULL/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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