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	hartrees
Energy at 0K	-490.023131
Energy at 298.15K	-490.026700
HF Energy	-490.023131
Nuclear repulsion energy	91.478439

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'	3211	3182	1.93	268.60	0.31	0.47
2	A'	2998	2970	31.78	121.31	0.51	0.68
3	A'	2402	2380	6.74	103.96	0.35	0.51
4	A'	1603	1589	137.26	4.89	0.15	0.25
5	A'	1312	1300	19.35	7.98	0.20	0.34
6	A'	1120	1110	80.77	19.53	0.74	0.85
7	A'	870	862	54.57	9.27	0.65	0.79
8	A'	599	594	110.31	12.37	0.36	0.53
9	A'	397	394	5.48	5.78	0.45	0.62
10	A"	1016	1007	0.34	0.86	0.75	0.86
11	A"	712	706	98.53	4.23	0.75	0.86
12	A"	396	393	55.69	7.56	0.75	0.86

Atom	x (Å)	y (Å)
N1	1.256	1.065
C2	0.000	0.830
S3	-0.629	-0.912
H4	1.484	2.086
H5	-0.859	1.520
H6	0.649	-1.451

	N1	C2	S3	H4	H5	H6
N1		1.2777	2.7310	1.0461	2.1633	2.5882
C2	1.2777		1.8514	1.9438	1.1019	2.3714
S3	2.7310	1.8514		3.6669	2.4423	1.3869
H4	1.0461	1.9438	3.6669		2.4098	3.6342
H5	2.1633	1.1019	2.4423	2.4098		3.3318
H6	2.5882	2.3714	1.3869	3.6342	3.3318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	120.455	N1	C2	H5	130.624
C2	N1	H4	113.159	C2	S3	H6	93.042
S3	C2	H5	108.921

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.493
2	C	-0.241
3	S	0.099
4	H	0.279
5	H	0.232
6	H	0.125

	x	y	z	Total
	0.051	1.715	0.000	1.716
CHELPG
AIM
ESP

	x	y	z
x	5.577	1.309	0.000
y	1.309	6.526	0.000
z	0.000	0.000	1.779

<r²>	70.488
(<r²>)^1/2	8.396