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	hartrees
Energy at 0K	-489.307592
Energy at 298.15K	-489.311202
HF Energy	-489.052056
Nuclear repulsion energy	91.816252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3161	0.82
2	A'	3161	2945	24.39
3	A'	2508	2337	7.20
4	A'	1694	1578	103.00
5	A'	1425	1327	26.56
6	A'	1214	1131	80.62
7	A'	932	868	48.83
8	A'	634	591	77.50
9	A'	418	389	11.79
10	A"	1127	1050	3.49
11	A"	756	705	97.14
12	A"	334	312	59.74

Atom	x (Å)	y (Å)
N1	1.242	1.077
C2	0.000	0.829
S3	-0.623	-0.915
H4	1.476	2.079
H5	-0.833	1.529
H6	0.628	-1.471

	N1	C2	S3	H4	H5	H6
N1		1.2668	2.7292	1.0295	2.1237	2.6207
C2	1.2668		1.8521	1.9346	1.0880	2.3837
S3	2.7292	1.8521		3.6572	2.4536	1.3684
H4	1.0295	1.9346	3.6572		2.3732	3.6502
H5	2.1237	1.0880	2.4536	2.3732		3.3365
H6	2.6207	2.3837	1.3684	3.6502	3.3365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.945	N1	C2	H5	128.638
C2	N1	H4	114.401	C2	S3	H6	94.290
S3	C2	H5	110.417

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

using model chemistry: CID/3-21G

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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