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	hartrees
Energy at 0K	-492.623140
Energy at 298.15K	-492.626827
HF Energy	-492.464979
Nuclear repulsion energy	93.571569

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'	3479	3346	4.89	197.96	0.28	0.44
2	A'	3091	2973	23.12	125.10	0.36	0.53
3	A'	2689	2586	1.72	106.87	0.16	0.28
4	A'	1631	1569	176.68	26.31	0.20	0.33
5	A'	1371	1319	21.94	3.61	0.09	0.17
6	A'	1203	1157	25.74	14.07	0.38	0.55
7	A'	924	888	51.25	5.63	0.18	0.30
8	A'	711	684	71.77	6.34	0.08	0.15
9	A'	423	407	17.80	3.67	0.28	0.44
10	A"	1045	1005	1.81	0.34	0.75	0.86
11	A"	731	703	76.77	1.44	0.75	0.86
12	A"	384	369	28.89	0.07	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.052
C2	0.000	0.775
S3	-0.619	-0.883
H4	1.383	2.066
H5	-0.818	1.511
H6	0.607	-1.460

	N1	C2	S3	H4	H5	H6
N1		1.2779	2.6884	1.0234	2.1156	2.5926
C2	1.2779		1.7694	1.8922	1.1002	2.3158
S3	2.6884	1.7694		3.5645	2.4019	1.3549
H4	1.0234	1.8922	3.5645		2.2695	3.6110
H5	2.1156	1.1002	2.4019	2.2695		3.2948
H6	2.5926	2.3158	1.3549	3.6110	3.2948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.010	N1	C2	H5	125.479
C2	N1	H4	110.123	C2	S3	H6	94.741
S3	C2	H5	111.510

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

using model chemistry: B2PLYP=FULL/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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