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	hartrees
Energy at 0K	-489.310286
Energy at 298.15K	-489.313892
HF Energy	-489.051914
Nuclear repulsion energy	91.740920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3188	0.82
2	A'	3152	2967	25.68
3	A'	2501	2354	7.22
4	A'	1685	1586	107.56
5	A'	1418	1335	27.15
6	A'	1209	1138	83.05
7	A'	928	874	50.40
8	A'	630	593	79.91
9	A'	416	392	11.02
10	A"	1121	1055	3.39
11	A"	755	711	96.90
12	A"	337	318	59.35

Atom	x (Å)	y (Å)
N1	1.244	1.077
C2	0.000	0.830
S3	-0.624	-0.916
H4	1.480	2.079
H5	-0.834	1.530
H6	0.628	-1.470

	N1	C2	S3	H4	H5	H6
N1		1.2681	2.7312	1.0298	2.1264	2.6204
C2	1.2681		1.8541	1.9365	1.0884	2.3844
S3	2.7312	1.8541		3.6601	2.4546	1.3690
H4	1.0298	1.9365	3.6601		2.3779	3.6502
H5	2.1264	1.0884	2.4546	2.3779		3.3370
H6	2.6204	2.3844	1.3690	3.6502	3.3370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.883	N1	C2	H5	128.780
C2	N1	H4	114.465	C2	S3	H6	94.219
S3	C2	H5	110.337

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

using model chemistry: CISD/3-21G

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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