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	hartrees
Energy at 0K	-492.108520
Energy at 298.15K	-492.112208
HF Energy	-491.567342
Nuclear repulsion energy	94.040664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3334	2.30
2	A'	3131	2960	21.54
3	A'	2745	2596	1.38
4	A'	1695	1603	117.80
5	A'	1408	1332	24.43
6	A'	1223	1157	31.00
7	A'	945	893	45.71
8	A'	725	686	61.42
9	A'	426	403	19.42
10	A"	1089	1030	4.96
11	A"	744	704	64.48
12	A"	366	346	34.02

Atom	x (Å)	y (Å)
N1	1.241	1.044
C2	0.000	0.776
S3	-0.615	-0.880
H4	1.373	2.055
H5	-0.812	1.507
H6	0.601	-1.445

	N1	C2	S3	H4	H5	H6
N1		1.2693	2.6732	1.0193	2.1039	2.5705
C2	1.2693		1.7662	1.8763	1.0924	2.3009
S3	2.6732	1.7662		3.5447	2.3945	1.3410
H4	1.0193	1.8763	3.5447		2.2524	3.5844
H5	2.1039	1.0924	2.3945	2.2524		3.2725
H6	2.5705	2.3009	1.3410	3.5844	3.2725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.598	N1	C2	H5	125.798
C2	N1	H4	109.662	C2	S3	H6	94.555
S3	C2	H5	111.604

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

using model chemistry: CCSD/6-31G(2df,p)

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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