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	hartrees
Energy at 0K	-491.743673
Energy at 298.15K	-491.747254
HF Energy	-491.454474
Nuclear repulsion energy	91.226122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3263	3.45
2	A'	3098	2985	27.32
3	A'	2452	2363	15.76
4	A'	1635	1576	103.22
5	A'	1391	1341	21.22
6	A'	1185	1142	69.76
7	A'	904	871	53.80
8	A'	649	625	70.81
9	A'	418	403	13.85
10	A"	1075	1036	4.25
11	A"	735	708	105.90
12	A"	331	319	56.11

Atom	x (Å)	y (Å)
N1	1.263	1.079
C2	0.000	0.822
S3	-0.633	-0.914
H4	1.497	2.083
H5	-0.829	1.540
H6	0.625	-1.490

	N1	C2	S3	H4	H5	H6
N1		1.2890	2.7506	1.0314	2.1430	2.6467
C2	1.2890		1.8477	1.9575	1.0972	2.3953
S3	2.7506	1.8477		3.6769	2.4618	1.3845
H4	1.0314	1.9575	3.6769		2.3892	3.6780
H5	2.1430	1.0972	2.4618	2.3892		3.3616
H6	2.6467	2.3953	1.3845	3.6780	3.3616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.525	N1	C2	H5	127.633
C2	N1	H4	114.595	C2	S3	H6	94.561
S3	C2	H5	110.842

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

using model chemistry: QCISD/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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