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	hartrees
Energy at 0K	-492.156474
Energy at 298.15K	-492.160186
HF Energy	-491.617714
Nuclear repulsion energy	94.472016

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'	3513	3315	9.37	166.56	0.29	0.44
2	A'	3106	2930	17.92	109.46	0.34	0.51
3	A'	2747	2592	6.16	94.61	0.17	0.29
4	A'	1623	1531	140.20	22.60	0.20	0.34
5	A'	1378	1300	16.49	5.09	0.07	0.13
6	A'	1196	1128	24.09	12.55	0.45	0.62
7	A'	937	884	57.33	4.11	0.18	0.30
8	A'	737	696	67.50	3.57	0.05	0.09
9	A'	428	404	20.42	2.79	0.30	0.46
10	A"	1057	997	1.71	0.39	0.75	0.86
11	A"	736	694	77.44	1.15	0.75	0.86
12	A"	391	368	28.06	0.17	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.247	1.029
C2	0.000	0.764
S3	-0.619	-0.869
H4	1.387	2.039
H5	-0.801	1.505
H6	0.593	-1.434

	N1	C2	S3	H4	H5	H6
N1		1.2748	2.6615	1.0193	2.1026	2.5489
C2	1.2748		1.7457	1.8839	1.0916	2.2765
S3	2.6615	1.7457		3.5322	2.3804	1.3376
H4	1.0193	1.8839	3.5322		2.2521	3.5628
H5	2.1026	1.0916	2.3804	2.2521		3.2531
H6	2.5489	2.2765	1.3376	3.5628	3.2531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.802	N1	C2	H5	125.201
C2	N1	H4	109.913	C2	S3	H6	94.248
S3	C2	H5	111.997

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

using model chemistry: MP2/6-311+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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