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	hartrees
Energy at 0K	-205.236992
Energy at 298.15K	-205.244592
HF Energy	-205.236992
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3504	5.74
2	A	3571	3501	11.84
3	A	3460	3392	0.81
4	A	3457	3389	9.04
5	A	3384	3318	11.45
6	A	1724	1690	209.95
7	A	1645	1613	114.85
8	A	1628	1596	43.84
9	A	1439	1411	115.91
10	A	1190	1166	26.26
11	A	1138	1116	62.36
12	A	1097	1075	21.11
13	A	922	904	4.40
14	A	824	808	75.62
15	A	772	757	280.83
16	A	684	670	156.51
17	A	591	579	180.44
18	A	533	523	13.40
19	A	471	462	0.05
20	A	402	394	14.26
21	A	354	347	35.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.123	-0.000
N2	-0.148	1.406	0.013
N3	-1.021	-0.857	0.087
N4	1.262	-0.449	-0.093
H5	-1.138	1.665	-0.055
H6	-1.956	-0.489	-0.068
H7	-0.847	-1.670	-0.503
H8	1.973	0.271	0.019
H9	1.408	-1.215	0.562

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2894	1.4074	1.4026	1.9082	2.0357	2.0393	1.9937	2.0333
N2	1.2894		2.4269	2.3318	1.0264	2.6203	3.1959	2.4051	3.0970
N3	1.4074	2.4269		2.3266	2.5290	1.0159	1.0186	3.2002	2.5014
N4	1.4026	2.3318	2.3266		3.1986	3.2180	2.4715	1.0173	1.0185
H5	1.9082	1.0264	2.5290	3.1986		2.3040	3.3772	3.4101	3.8938
H6	2.0357	2.6203	1.0159	3.2180	2.3040		1.6767	4.0021	3.4984
H7	2.0393	3.1959	1.0186	2.4715	3.3772	1.6767		3.4625	2.5350
H8	1.9937	2.4051	3.2002	1.0173	3.4101	4.0021	3.4625		1.6799
H9	2.0333	3.0970	2.5014	1.0185	3.8938	3.4984	2.5350	1.6799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.051	C1	N3	H6	114.409
C1	N3	H7	114.877	C1	N4	H8	110.966
C1	N4	H9	114.430	N2	C1	N3	128.127
N2	C1	N4	120.223	N3	C1	N4	111.648
H6	N3	H7	111.990	H8	N4	H9	112.158

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B97D3/6-31G*

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	C	0.508
2	N	-0.615
3	N	-0.726
4	N	-0.722
5	H	0.262
6	H	0.318
7	H	0.323
8	H	0.334
9	H	0.319

	x	y	z	Total
	-1.029	-2.376	-0.081	2.590
CHELPG
AIM
ESP

	x	y	z
x	5.502	-0.330	0.059
y	-0.330	6.108	-0.010
z	0.059	-0.010	2.387

<r²>	73.280
(<r²>)^1/2	8.560

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)