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	hartrees
Energy at 0K	-492.832802
Energy at 298.15K	-492.836481
HF Energy	-492.832802
Nuclear repulsion energy	93.674586

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'	3462	3326	0.05	210.64	0.32	0.48
2	A'	3063	2943	33.17	108.71	0.43	0.60
3	A'	2683	2578	0.51	105.81	0.33	0.50
4	A'	1680	1614	164.31	13.40	0.23	0.37
5	A'	1394	1339	22.94	6.31	0.18	0.31
6	A'	1203	1156	33.46	16.31	0.69	0.82
7	A'	932	895	49.98	6.59	0.60	0.75
8	A'	697	670	75.07	5.80	0.26	0.41
9	A'	426	409	14.74	3.67	0.47	0.64
10	A"	1057	1016	3.50	0.45	0.75	0.86
11	A"	731	703	70.96	5.50	0.75	0.86
12	A"	391	375	41.09	1.26	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.238	1.057
C2	0.000	0.780
S3	-0.614	-0.886
H4	1.373	2.071
H5	-0.830	1.497
H6	0.607	-1.462

	N1	C2	S3	H4	H5	H6
N1		1.2691	2.6845	1.0235	2.1150	2.5970
C2	1.2691		1.7755	1.8852	1.0970	2.3224
S3	2.6845	1.7755		3.5632	2.3928	1.3493
H4	1.0235	1.8852	3.5632		2.2772	3.6157
H5	2.1150	1.0970	2.3928	2.2772		3.2892
H6	2.5970	2.3224	1.3493	3.6157	3.2892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.837	N1	C2	H5	126.577
C2	N1	H4	110.177	C2	S3	H6	95.033
S3	C2	H5	110.586

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.465
2	C	-0.024
3	S	0.026
4	H	0.241
5	H	0.127
6	H	0.094

	x	y	z	Total
	-0.597	1.213	0.000	1.352
CHELPG
AIM
ESP

	x	y	z
x	5.681	1.264	0.000
y	1.264	6.492	0.000
z	0.000	0.000	2.600

<r²>	67.929
(<r²>)^1/2	8.242