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	hartrees
Energy at 0K	-492.440627
Energy at 298.15K
HF Energy	-492.348238
Nuclear repulsion energy	91.927266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3434	3434	1.08	252.57	0.32	0.48
2	A'	3136	3136	28.56	123.38	0.45	0.62
3	A'	2533	2533	9.42	127.24	0.36	0.53
4	A'	1644	1644	143.84	4.08	0.23	0.37
5	A'	1389	1389	19.98	11.91	0.18	0.30
6	A'	1166	1166	67.77	19.50	0.75	0.86
7	A'	907	907	62.94	8.52	0.66	0.80
8	A'	655	655	92.13	10.02	0.29	0.45
9	A'	422	422	11.55	6.20	0.45	0.63
10	A"	1076	1076	2.66	0.25	0.75	0.86
11	A"	743	743	110.52	4.23	0.75	0.86
12	A"	370	370	58.55	3.96	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.254	1.070
C2	0.000	0.814
S3	-0.628	-0.905
H4	1.489	2.070
H5	-0.830	1.522
H6	0.618	-1.486

	N1	C2	S3	H4	H5	H6
N1		1.2800	2.7290	1.0267	2.1330	2.6341
C2	1.2800		1.8310	1.9473	1.0912	2.3819
S3	2.7290	1.8310		3.6516	2.4360	1.3752
H4	1.0267	1.9473	3.6516		2.3828	3.6608
H5	2.1330	1.0912	2.4360	2.3828		3.3388
H6	2.6341	2.3819	1.3752	3.6608	3.3388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.607	N1	C2	H5	128.024
C2	N1	H4	114.731	C2	S3	H6	94.895
S3	C2	H5	110.369

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

using model chemistry: B2PLYP=FULLultrafine/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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