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	hartrees
Energy at 0K	-492.853581
Energy at 298.15K	-492.857205
HF Energy	-492.853581
Nuclear repulsion energy	93.207432

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'	3340	3330	0.29	243.99	0.31	0.47
2	A'	2952	2943	39.23	146.32	0.40	0.58
3	A'	2567	2560	0.08	108.99	0.24	0.38
4	A'	1585	1580	167.01	13.70	0.23	0.37
5	A'	1336	1332	24.34	4.45	0.10	0.19
6	A'	1164	1160	36.39	11.98	0.49	0.66
7	A'	892	889	46.41	5.69	0.31	0.47
8	A'	654	652	74.44	7.14	0.20	0.33
9	A'	410	409	12.29	4.22	0.38	0.55
10	A"	1012	1009	2.53	0.82	0.75	0.86
11	A"	705	703	68.38	3.17	0.75	0.86
12	A"	391	390	28.83	2.22	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.240	1.073
C2	0.000	0.780
S3	-0.614	-0.894
H4	1.373	2.092
H5	-0.838	1.493
H6	0.615	-1.471

	N1	C2	S3	H4	H5	H6
N1		1.2742	2.7033	1.0277	2.1196	2.6191
C2	1.2742		1.7830	1.8990	1.0998	2.3330
S3	2.7033	1.7830		3.5868	2.3970	1.3582
H4	1.0277	1.8990	3.5868		2.2902	3.6422
H5	2.1196	1.0998	2.3970	2.2902		3.3002
H6	2.6191	2.3330	1.3582	3.6422	3.3002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.457	N1	C2	H5	126.305
C2	N1	H4	110.716	C2	S3	H6	94.960
S3	C2	H5	110.238

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

using model chemistry: BLYP/cc-pVTZ

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	-0.233
2	C	-0.029
3	S	-0.043
4	H	0.139
5	H	0.071
6	H	0.095

	x	y	z	Total
	-0.756	1.002	0.000	1.255
CHELPG
AIM
ESP

	x	y	z
x	6.539	1.349	0.000
y	1.349	7.636	0.000
z	0.000	0.000	3.491

<r²>	68.825
(<r²>)^1/2	8.296