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	hartrees
Energy at 0K	-492.078287
Energy at 298.15K	-492.081988
HF Energy	-491.597472
Nuclear repulsion energy	93.968688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3507	0.50
2	A'	3099	3099	30.98
3	A'	2762	2762	0.00
4	A'	1683	1683	119.55
5	A'	1426	1426	22.42
6	A'	1240	1240	23.14
7	A'	965	965	51.92
8	A'	735	735	63.17
9	A'	437	437	18.86
10	A"	1080	1080	3.40
11	A"	741	741	73.15
12	A"	356	356	39.69

Atom	x (Å)	y (Å)
N1	1.244	1.042
C2	0.000	0.775
S3	-0.617	-0.880
H4	1.367	2.056
H5	-0.809	1.514
H6	0.603	-1.431

	N1	C2	S3	H4	H5	H6
N1		1.2728	2.6761	1.0208	2.1071	2.5553
C2	1.2728		1.7665	1.8732	1.0958	2.2871
S3	2.6761	1.7665		3.5434	2.4018	1.3389
H4	1.0208	1.8732	3.5434		2.2425	3.5696
H5	2.1071	1.0958	2.4018	2.2425		3.2662
H6	2.5553	2.2871	1.3389	3.5696	3.2662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.573	N1	C2	H5	125.476
C2	N1	H4	109.012	C2	S3	H6	93.853
S3	C2	H5	111.951

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

using model chemistry: CCSD/6-311G**

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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