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	hartrees
Energy at 0K	-492.165450
Energy at 298.15K	-492.169163
HF Energy	-491.622031
Nuclear repulsion energy	94.242904

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'	3495	3319	5.77	177.62	0.29	0.45
2	A'	3110	2953	23.23	113.06	0.35	0.52
3	A'	2753	2614	3.92	95.54	0.23	0.37
4	A'	1629	1546	121.98	11.87	0.23	0.37
5	A'	1380	1311	19.90	6.11	0.07	0.13
6	A'	1203	1142	28.77	11.54	0.51	0.67
7	A'	929	882	51.44	3.60	0.41	0.58
8	A'	727	690	65.93	3.21	0.13	0.23
9	A'	426	404	19.22	2.67	0.37	0.54
10	A"	1068	1014	2.40	0.49	0.75	0.86
11	A"	741	704	71.07	2.17	0.75	0.86
12	A"	393	373	32.98	1.82	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.246	1.035
C2	0.000	0.769
S3	-0.618	-0.874
H4	1.374	2.047
H5	-0.806	1.503
H6	0.601	-1.427

	N1	C2	S3	H4	H5	H6
N1		1.2745	2.6689	1.0193	2.1055	2.5455
C2	1.2745		1.7557	1.8759	1.0905	2.2771
S3	2.6689	1.7557		3.5353	2.3848	1.3391
H4	1.0193	1.8759	3.5353		2.2468	3.5585
H5	2.1055	1.0905	2.3848	2.2468		3.2509
H6	2.5455	2.2771	1.3391	3.5585	3.2509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.673	N1	C2	H5	125.632
C2	N1	H4	109.228	C2	S3	H6	93.772
S3	C2	H5	111.695

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

using model chemistry: MP2/cc-pVTZ

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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