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	hartrees
Energy at 0K	-492.854356
Energy at 298.15K	-492.858040
HF Energy	-492.854356
Nuclear repulsion energy	93.475696

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'	3424	3321	0.49	235.95	0.32	0.48
2	A'	3037	2946	34.86	137.25	0.40	0.57
3	A'	2654	2574	0.09	112.47	0.27	0.43
4	A'	1674	1624	164.92	13.67	0.22	0.37
5	A'	1369	1328	28.01	4.03	0.13	0.23
6	A'	1191	1155	30.10	13.80	0.60	0.75
7	A'	917	889	41.65	5.91	0.48	0.65
8	A'	691	670	69.18	5.43	0.25	0.40
9	A'	421	409	13.87	3.74	0.44	0.61
10	A"	1048	1017	2.90	0.63	0.75	0.86
11	A"	725	704	63.32	3.86	0.75	0.86
12	A"	400	388	35.33	4.98	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.058
C2	0.000	0.781
S3	-0.614	-0.888
H4	1.371	2.078
H5	-0.838	1.502
H6	0.622	-1.455

	N1	C2	S3	H4	H5	H6
N1		1.2701	2.6879	1.0287	2.1241	2.5878
C2	1.2701		1.7785	1.8876	1.1055	2.3205
S3	2.6879	1.7785		3.5695	2.4007	1.3597
H4	1.0287	1.8876	3.5695		2.2825	3.6118
H5	2.1241	1.1055	2.4007	2.2825		3.2975
H6	2.5878	2.3205	1.3597	3.6118	3.2975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	122.821	N1	C2	H5	126.658
C2	N1	H4	109.949	C2	S3	H6	94.421
S3	C2	H5	110.521

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.151
2	C	-0.044
3	S	-0.027
4	H	0.091
5	H	0.038
6	H	0.092

	x	y	z	Total
	-0.564	1.100	0.000	1.236
CHELPG
AIM
ESP

	x	y	z
x	5.738	1.163	0.000
y	1.163	6.714	0.000
z	0.000	0.000	2.417

<r²>	68.026
(<r²>)^1/2	8.248