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	hartrees
Energy at 0K	-492.095422
Energy at 298.15K	-492.099062
HF Energy	-491.586445
Nuclear repulsion energy	93.009144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3435	3306
2	A'	3077	2962
3	A'	2679	2578
4	A'	1611	1551
5	A'	1365	1314
6	A'	1205	1160
7	A'	922	887
8	A'	708	682
9	A'	417	401
10	A"	1026	988
11	A"	712	686
12	A"	356	343

Atom	x (Å)	y (Å)
N1	1.261	1.049
C2	0.000	0.781
S3	-0.626	-0.886
H4	1.393	2.071
H5	-0.815	1.528
H6	0.607	-1.457

	N1	C2	S3	H4	H5	H6
N1		1.2894	2.7030	1.0296	2.1307	2.5899
C2	1.2894		1.7807	1.8978	1.1055	2.3184
S3	2.7030	1.7807		3.5797	2.4214	1.3581
H4	1.0296	1.8978	3.5797		2.2732	3.6136
H5	2.1307	1.1055	2.4214	2.2732		3.3059
H6	2.5899	2.3184	1.3581	3.6136	3.3059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.580	N1	C2	H5	125.489
C2	N1	H4	109.332	C2	S3	H6	94.267
S3	C2	H5	111.931

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

using model chemistry: CCSD(T)/aug-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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