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	hartrees
Energy at 0K	-205.337767
Energy at 298.15K	-205.345088
HF Energy	-205.337767
Nuclear repulsion energy	122.429382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3622	22.07
2	A	3764	3618	29.82
3	A	3621	3481	9.55
4	A	3616	3476	39.31
5	A	3484	3349	16.20
6	A	1713	1646	334.75
7	A	1662	1598	94.40
8	A	1642	1579	127.37
9	A	1454	1398	187.74
10	A	1142	1098	5.81
11	A	1104	1061	151.54
12	A	1057	1016	10.30
13	A	945	909	14.46
14	A	773	743	100.69
15	A	701	673	78.95
16	A	560	538	321.97
17	A	517	497	20.56
18	A	475	457	26.39
19	A	414	398	116.43
20	A	408	392	226.41
21	A	333	321	54.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.120	0.002
N2	-0.186	1.415	0.016
N3	-1.011	-0.871	0.018
N4	1.277	-0.405	-0.037
H5	-1.163	1.715	-0.089
H6	-1.974	-0.604	0.157
H7	-0.823	-1.790	-0.358
H8	2.020	0.276	-0.098
H9	1.477	-1.294	0.401

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.3063	1.4045	1.3956	1.9666	2.0935	2.1048	2.0444	2.0946
N2	1.3063		2.4302	2.3361	1.0270	2.7003	3.2891	2.4859	3.2022
N3	1.4045	2.4302		2.3350	2.5923	1.0089	1.0108	3.2431	2.5528
N4	1.3956	2.3361	2.3350		3.2326	3.2623	2.5357	1.0107	1.0106
H5	1.9666	1.0270	2.5923	3.2326		2.4686	3.5314	3.4934	4.0327
H6	2.0935	2.7003	1.0089	3.2623	2.4686		1.7311	4.0980	3.5280
H7	2.1048	3.2891	1.0108	2.5357	3.5314	1.7311		3.5247	2.4732
H8	2.0444	2.4859	3.2431	1.0107	3.4934	4.0980	3.5247		1.7343
H9	2.0946	3.2022	2.5528	1.0106	4.0327	3.5280	2.4732	1.7343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	114.355	C1	N3	H6	119.419
C1	N3	H7	120.370	C1	N4	H8	115.414
C1	N4	H9	120.188	N2	C1	N3	127.355
N2	C1	N4	119.642	N3	C1	N4	113.003
H6	N3	H7	117.976	H8	N4	H9	118.189

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3LYP/LANL2DZ

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	C	0.202
2	N	-0.390
3	N	-0.645
4	N	-0.617
5	H	0.210
6	H	0.313
7	H	0.306
8	H	0.326
9	H	0.295

	x	y	z	Total
	-1.114	-3.477	0.074	3.652
CHELPG
AIM
ESP

	x	y	z
x	5.282	-0.363	-0.049
y	-0.363	6.231	-0.012
z	-0.049	-0.012	2.481

<r²>	74.623
(<r²>)^1/2	8.638

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)