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	hartrees
Energy at 0K	-492.014077
Energy at 298.15K	-492.017776
HF Energy	-491.553469
Nuclear repulsion energy	93.898661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3539	3331	0.17
2	A'	3152	2967	32.19
3	A'	2785	2622	1.05
4	A'	1696	1597	113.09
5	A'	1434	1350	20.89
6	A'	1242	1169	29.52
7	A'	975	918	51.97
8	A'	741	697	59.73
9	A'	436	411	18.25
10	A"	1090	1026	4.85
11	A"	746	702	71.07
12	A"	358	337	38.08

Atom	x (Å)	y (Å)
N1	1.248	1.043
C2	0.000	0.775
S3	-0.619	-0.880
H4	1.379	2.055
H5	-0.808	1.508
H6	0.593	-1.440

	N1	C2	S3	H4	H5	H6
N1		1.2766	2.6798	1.0202	2.1084	2.5675
C2	1.2766		1.7668	1.8808	1.0912	2.2930
S3	2.6798	1.7668		3.5496	2.3956	1.3352
H4	1.0202	1.8808	3.5496		2.2539	3.5815
H5	2.1084	1.0912	2.3956	2.2539		3.2643
H6	2.5675	2.2930	1.3352	3.5815	3.2643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.602	N1	C2	H5	125.683
C2	N1	H4	109.439	C2	S3	H6	94.301
S3	C2	H5	111.716

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

using model chemistry: QCISD/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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