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	hartrees
Energy at 0K	-492.654491
Energy at 298.15K	-492.658188
HF Energy	-492.483744
Nuclear repulsion energy	93.918227

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'	3487	3327	3.04	205.93	0.31	0.48
2	A'	3087	2946	28.69	125.86	0.39	0.56
3	A'	2706	2582	0.37	108.95	0.26	0.41
4	A'	1647	1571	169.35	17.98	0.19	0.32
5	A'	1400	1336	20.74	7.02	0.08	0.15
6	A'	1204	1149	27.28	12.78	0.61	0.76
7	A'	935	892	53.62	4.29	0.52	0.69
8	A'	708	676	79.75	4.29	0.23	0.37
9	A'	432	412	17.14	4.47	0.46	0.63
10	A"	1061	1012	2.32	0.54	0.75	0.86
11	A"	738	705	85.65	2.30	0.75	0.86
12	A"	381	363	39.16	2.74	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.236	1.054
C2	0.000	0.776
S3	-0.614	-0.884
H4	1.374	2.064
H5	-0.817	1.499
H6	0.608	-1.450

	N1	C2	S3	H4	H5	H6
N1		1.2670	2.6794	1.0186	2.1010	2.5821
C2	1.2670		1.7700	1.8828	1.0915	2.3079
S3	2.6794	1.7700		3.5551	2.3924	1.3466
H4	1.0186	1.8828	3.5551		2.2624	3.5963
H5	2.1010	1.0915	2.3924	2.2624		3.2762
H6	2.5821	2.3079	1.3466	3.5963	3.2762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.973	N1	C2	H5	125.790
C2	N1	H4	110.454	C2	S3	H6	94.574
S3	C2	H5	111.236

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

using model chemistry: B2PLYP=FULL/TZVP

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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