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	hartrees
Energy at 0K	-492.579269
Energy at 298.15K
HF Energy	-492.429934
Nuclear repulsion energy	93.925769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3505	3505	0.13	195.92	0.32	0.48
2	A'	3112	3112	31.81	104.22	0.41	0.59
3	A'	2748	2748	0.19	102.66	0.33	0.50
4	A'	1671	1671	142.48	12.24	0.23	0.38
5	A'	1408	1408	21.70	7.83	0.17	0.29
6	A'	1218	1218	32.43	16.32	0.69	0.81
7	A'	950	950	52.70	6.03	0.62	0.77
8	A'	721	721	71.79	4.83	0.25	0.40
9	A'	432	432	16.48	3.39	0.46	0.63
10	A"	1071	1071	3.65	0.39	0.75	0.86
11	A"	741	741	72.74	5.18	0.75	0.86
12	A"	389	389	40.94	1.15	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.244	1.045
C2	0.000	0.776
S3	-0.617	-0.880
H4	1.380	2.057
H5	-0.819	1.500
H6	0.598	-1.448

	N1	C2	S3	H4	H5	H6
N1		1.2730	2.6772	1.0209	2.1127	2.5756
C2	1.2730		1.7667	1.8825	1.0931	2.3032
S3	2.6772	1.7667		3.5508	2.3882	1.3413
H4	1.0209	1.8825	3.5508		2.2678	3.5912
H5	2.1127	1.0931	2.3882	2.2678		3.2711
H6	2.5756	2.3032	1.3413	3.5912	3.2711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.630	N1	C2	H5	126.317
C2	N1	H4	109.812	C2	S3	H6	94.652
S3	C2	H5	111.053

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

using model chemistry: B2PLYP=FULLultrafine/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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