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	hartrees
Energy at 0K	-492.184080
Energy at 298.15K	-492.187782
HF Energy	-491.618372
Nuclear repulsion energy	94.328832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3323	4.99
2	A'	3105	2928	19.11
3	A'	2719	2565	2.08
4	A'	1679	1583	143.92
5	A'	1406	1326	21.26
6	A'	1220	1150	23.67
7	A'	951	897	53.10
8	A'	733	691	61.99
9	A'	430	405	19.95
10	A"	1079	1018	2.84
11	A"	739	697	73.67
12	A"	369	348	27.94

Atom	x (Å)	y (Å)
N1	1.237	1.044
C2	0.000	0.768
S3	-0.614	-0.876
H4	1.374	2.052
H5	-0.804	1.505
H6	0.597	-1.447

	N1	C2	S3	H4	H5	H6
N1		1.2679	2.6675	1.0175	2.0931	2.5714
C2	1.2679		1.7551	1.8808	1.0911	2.2937
S3	2.6675	1.7551		3.5396	2.3892	1.3393
H4	1.0175	1.8808	3.5396		2.2458	3.5839
H5	2.0931	1.0911	2.3892	2.2458		3.2679
H6	2.5714	2.2937	1.3393	3.5839	3.2679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.057	N1	C2	H5	124.900
C2	N1	H4	110.290	C2	S3	H6	94.722
S3	C2	H5	112.043

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

using model chemistry: CCSD/6-311+G(3df,2p)

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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