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	hartrees
Energy at 0K	-205.134279
Energy at 298.15K	-205.141832
HF Energy	-205.134279
Nuclear repulsion energy	123.031054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3589	3540	9.39
2	A	3582	3533	15.07
3	A	3470	3422	0.91
4	A	3466	3418	12.09
5	A	3405	3358	8.43
6	A	1711	1688	224.37
7	A	1595	1573	123.36
8	A	1579	1557	35.77
9	A	1424	1404	99.87
10	A	1161	1146	23.55
11	A	1113	1098	68.40
12	A	1073	1058	12.10
13	A	926	913	6.56
14	A	801	790	48.99
15	A	750	740	239.67
16	A	656	647	158.77
17	A	575	567	208.67
18	A	526	519	15.51
19	A	462	456	0.07
20	A	401	395	12.83
21	A	355	351	31.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.122	-0.000
N2	-0.139	1.408	0.013
N3	-1.025	-0.852	0.085
N4	1.259	-0.455	-0.091
H5	-1.131	1.673	-0.059
H6	-1.962	-0.479	-0.060
H7	-0.854	-1.671	-0.500
H8	1.973	0.265	0.015
H9	1.403	-1.228	0.560

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2923	1.4055	1.4016	1.9114	2.0381	2.0415	1.9937	2.0364
N2	1.2923		2.4286	2.3315	1.0292	2.6250	3.2025	2.4016	3.1024
N3	1.4055	2.4286		2.3251	2.5309	1.0183	1.0209	3.2006	2.5027
N4	1.4016	2.3315	2.3251		3.1998	3.2210	2.4719	1.0199	1.0209
H5	1.9114	1.0292	2.5309	3.1998		2.3070	3.3841	3.4091	3.9010
H6	2.0381	2.6250	1.0183	3.2210	2.3070		1.6855	4.0056	3.5023
H7	2.0415	3.2025	1.0209	2.4719	3.3841	1.6855		3.4652	2.5324
H8	1.9937	2.4016	3.2006	1.0199	3.4091	4.0056	3.4652		1.6885
H9	2.0364	3.1024	2.5027	1.0209	3.9010	3.5023	2.5324	1.6885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.329	C1	N3	H6	113.510
C1	N3	H7	113.621	C1	N4	H8	109.839
C1	N4	H9	113.481	N2	C1	N3	128.327
N2	C1	N4	119.818	N3	C1	N4	111.849
H6	N3	H7	111.493	H8	N4	H9	111.665

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: PBEPBE/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	0.485
2	N	-0.558
3	N	-0.598
4	N	-0.594
5	H	0.205
6	H	0.259
7	H	0.265
8	H	0.275
9	H	0.261

	x	y	z	Total
	-1.015	-2.404	-0.075	2.611
CHELPG
AIM
ESP

	x	y	z
x	5.640	-0.327	0.076
y	-0.327	6.211	-0.009
z	0.076	-0.009	2.448

<r²>	73.330
(<r²>)^1/2	8.563

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)