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	hartrees
Energy at 0K	-492.367461
Energy at 298.15K	-492.371182
HF Energy	-491.617946
Nuclear repulsion energy	94.660183

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'	3524	3322	10.08	165.38	0.29	0.44
2	A'	3116	2938	17.83	109.39	0.34	0.50
3	A'	2748	2591	6.29	94.64	0.17	0.28
4	A'	1632	1538	141.87	22.93	0.20	0.34
5	A'	1381	1302	16.37	4.98	0.07	0.14
6	A'	1195	1127	24.52	12.43	0.45	0.62
7	A'	939	885	58.16	4.09	0.17	0.30
8	A'	740	698	67.41	3.54	0.05	0.09
9	A'	430	405	20.55	2.77	0.30	0.46
10	A"	1062	1001	1.67	0.39	0.75	0.86
11	A"	739	697	78.19	1.13	0.75	0.86
12	A"	394	372	27.88	0.17	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.244	1.028
C2	0.000	0.761
S3	-0.618	-0.867
H4	1.386	2.036
H5	-0.800	1.501
H6	0.593	-1.431

	N1	C2	S3	H4	H5	H6
N1		1.2723	2.6565	1.0178	2.0983	2.5439
C2	1.2723		1.7413	1.8831	1.0901	2.2713
S3	2.6565	1.7413		3.5272	2.3751	1.3363
H4	1.0178	1.8831	3.5272		2.2507	3.5566
H5	2.0983	1.0901	2.3751	2.2507		3.2469
H6	2.5439	2.2713	1.3363	3.5566	3.2469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.893	N1	C2	H5	125.124
C2	N1	H4	110.133	C2	S3	H6	94.203
S3	C2	H5	111.982

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

using model chemistry: MP2=FULL/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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