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	hartrees
Energy at 0K	-492.712902
Energy at 298.15K	-492.716451
HF Energy	-492.712902
Nuclear repulsion energy	91.095309

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'	3278	3253	5.42	282.62	0.32	0.48
2	A'	3008	2985	38.21	141.59	0.49	0.66
3	A'	2414	2396	15.63	123.71	0.35	0.52
4	A'	1595	1583	165.99	5.60	0.19	0.31
5	A'	1329	1319	17.86	9.74	0.21	0.35
6	A'	1113	1104	70.29	20.05	0.75	0.86
7	A'	863	856	56.95	8.76	0.59	0.74
8	A'	610	605	102.92	12.19	0.32	0.48
9	A'	402	399	6.14	6.94	0.45	0.62
10	A"	1008	1000	1.43	0.73	0.75	0.86
11	A"	707	701	100.55	5.04	0.75	0.86
12	A"	378	375	51.67	3.95	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.258	1.087
C2	0.000	0.825
S3	-0.629	-0.918
H4	1.479	2.102
H5	-0.853	1.522
H6	0.637	-1.497

	N1	C2	S3	H4	H5	H6
N1		1.2852	2.7535	1.0388	2.1553	2.6577
C2	1.2852		1.8529	1.9544	1.1013	2.4078
S3	2.7535	1.8529		3.6832	2.4497	1.3927
H4	1.0388	1.9544	3.6832		2.4034	3.6963
H5	2.1553	1.1013	2.4497	2.4034		3.3665
H6	2.6577	2.4078	1.3927	3.6963	3.3665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	121.625	N1	C2	H5	128.982
C2	N1	H4	114.066	C2	S3	H6	94.722
S3	C2	H5	109.393

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

using model chemistry: BLYP/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	-0.407
2	C	-0.186
3	S	0.099
4	H	0.259
5	H	0.154
6	H	0.081

	x	y	z	Total
	-0.240	1.622	0.000	1.640
CHELPG
AIM
ESP

	x	y	z
x	5.971	1.422	0.000
y	1.422	6.954	0.000
z	0.000	0.000	2.188

<r²>	71.237
(<r²>)^1/2	8.440