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	hartrees
Energy at 0K	-204.340302
Energy at 298.15K	-204.347863
HF Energy	-204.340302
Nuclear repulsion energy	124.365350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3536	15.96
2	A	3582	3523	20.65
3	A	3480	3424	4.49
4	A	3472	3415	18.61
5	A	3422	3366	5.89
6	A	1744	1716	279.35
7	A	1606	1580	183.62
8	A	1592	1566	56.55
9	A	1447	1424	83.70
10	A	1160	1141	29.66
11	A	1099	1081	77.45
12	A	1072	1054	9.97
13	A	959	943	15.55
14	A	784	772	30.53
15	A	754	742	203.99
16	A	624	613	199.59
17	A	547	538	224.91
18	A	530	521	68.47
19	A	462	455	0.19
20	A	413	406	26.81
21	A	373	367	17.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.120	-0.000
N2	-0.167	1.388	0.015
N3	-0.991	-0.859	0.069
N4	1.249	-0.423	-0.080
H5	-1.154	1.656	-0.076
H6	-1.950	-0.528	0.013
H7	-0.815	-1.689	-0.495
H8	1.960	0.305	-0.027
H9	1.423	-1.203	0.553

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2768	1.3823	1.3795	1.9130	2.0391	2.0382	1.9854	2.0323
N2	1.2768		2.3932	2.3006	1.0266	2.6169	3.1853	2.3871	3.0872
N3	1.3823	2.3932		2.2864	2.5247	1.0166	1.0192	3.1731	2.4860
N4	1.3795	2.3006	2.2864		3.1776	3.2021	2.4564	1.0188	1.0194
H5	1.9130	1.0266	2.5247	3.1776		2.3267	3.3887	3.3946	3.9005
H6	2.0391	2.6169	1.0166	3.2021	2.3267		1.7015	3.9979	3.4827
H7	2.0382	3.1853	1.0192	2.4564	3.3887	1.7015		3.4487	2.5186
H8	1.9854	2.3871	3.1731	1.0188	3.3946	3.9979	3.4487		1.7023
H9	2.0323	3.0872	2.4860	1.0194	3.9005	3.4827	2.5186	1.7023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.848	C1	N3	H6	115.576
C1	N3	H7	115.303	C1	N4	H8	110.857
C1	N4	H9	114.984	N2	C1	N3	128.269
N2	C1	N4	119.971	N3	C1	N4	111.756
H6	N3	H7	113.393	H8	N4	H9	113.272

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: LSDA/6-311G*

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	0.448
2	N	-0.555
3	N	-0.782
4	N	-0.774
5	H	0.265
6	H	0.345
7	H	0.350
8	H	0.360
9	H	0.343

	x	y	z	Total
	-1.128	-2.618	-0.058	2.851
CHELPG
AIM
ESP

	x	y	z
x	5.728	-0.291	0.040
y	-0.291	6.327	-0.010
z	0.040	-0.010	2.885

<r²>	72.281
(<r²>)^1/2	8.502

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)