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	hartrees
Energy at 0K	-491.977041
Energy at 298.15K	-491.980753
HF Energy	-491.544082
Nuclear repulsion energy	93.986841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3288	0.06
2	A'	3152	2959	26.21
3	A'	2765	2595	1.28
4	A'	1724	1618	114.85
5	A'	1450	1361	22.67
6	A'	1255	1178	30.49
7	A'	975	915	48.72
8	A'	747	701	65.04
9	A'	444	416	19.97
10	A"	1097	1030	4.86
11	A"	753	707	80.20
12	A"	364	342	43.91

Atom	x (Å)	y (Å)
N1	1.244	1.040
C2	0.000	0.774
S3	-0.618	-0.878
H4	1.385	2.053
H5	-0.810	1.511
H6	0.602	-1.442

	N1	C2	S3	H4	H5	H6
N1		1.2724	2.6731	1.0231	2.1073	2.5638
C2	1.2724		1.7642	1.8849	1.0942	2.2972
S3	2.6731	1.7642		3.5500	2.3962	1.3443
H4	1.0231	1.8849	3.5500		2.2606	3.5821
H5	2.1073	1.0942	2.3962	2.2606		3.2731
H6	2.5638	2.2972	1.3443	3.5821	3.2731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.534	N1	C2	H5	125.688
C2	N1	H4	109.923	C2	S3	H6	94.323
S3	C2	H5	111.778

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

using model chemistry: MP3/6-31G*

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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