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	hartrees
Energy at 0K	-492.205241
Energy at 298.15K	-492.208931
HF Energy	-491.625084
Nuclear repulsion energy	94.092738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3371	4.78
2	A'	3102	2986	19.38
3	A'	2719	2617	1.70
4	A'	1667	1604	148.51
5	A'	1398	1345	22.79
6	A'	1220	1174	24.47
7	A'	944	908	50.84
8	A'	723	696	62.92
9	A'	427	411	19.20
10	A"	1072	1032	2.68
11	A"	737	709	71.53
12	A"	365	351	27.80

Atom	x (Å)	y (Å)
N1	1.239	1.047
C2	0.000	0.772
S3	-0.615	-0.880
H4	1.374	2.056
H5	-0.805	1.507
H6	0.601	-1.446

	N1	C2	S3	H4	H5	H6
N1		1.2694	2.6745	1.0175	2.0956	2.5738
C2	1.2694		1.7629	1.8805	1.0904	2.2983
S3	2.6745	1.7629		3.5463	2.3947	1.3419
H4	1.0175	1.8805	3.5463		2.2474	3.5863
H5	2.0956	1.0904	2.3947	2.2474		3.2712
H6	2.5738	2.2983	1.3419	3.5863	3.2712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.948	N1	C2	H5	125.086
C2	N1	H4	110.141	C2	S3	H6	94.532
S3	C2	H5	111.967

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

using model chemistry: QCISD/aug-cc-pVTZ

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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