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	hartrees
Energy at 0K	-204.119942
Energy at 298.15K	-204.127845
HF Energy	-204.119942
Nuclear repulsion energy	125.118231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3899	3503	22.24
2	A	3892	3497	30.23
3	A	3794	3409	18.53
4	A	3785	3401	28.40
5	A	3754	3373	2.15
6	A	1926	1731	395.02
7	A	1823	1638	158.91
8	A	1803	1620	48.63
9	A	1597	1435	146.72
10	A	1318	1184	36.82
11	A	1244	1118	62.58
12	A	1211	1088	25.44
13	A	1014	911	11.08
14	A	914	821	80.67
15	A	886	796	314.65
16	A	731	657	193.24
17	A	642	577	234.64
18	A	589	529	18.14
19	A	519	466	0.40
20	A	424	381	24.84
21	A	387	348	61.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.125	-0.000
N2	-0.227	1.367	0.008
N3	-0.964	-0.888	0.077
N4	1.271	-0.373	-0.083
H5	-1.204	1.587	-0.025
H6	-1.906	-0.591	-0.055
H7	-0.746	-1.698	-0.465
H8	1.949	0.353	0.012
H9	1.454	-1.142	0.526

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2597	1.3873	1.3845	1.8832	2.0196	2.0162	1.9804	2.0126
N2	1.2597		2.3732	2.2973	1.0028	2.5804	3.1438	2.3997	3.0643
N3	1.3873	2.3732		2.2989	2.4889	0.9968	0.9981	3.1665	2.4726
N4	1.3845	2.2973	2.2989		3.1579	3.1848	2.4429	0.9979	0.9986
H5	1.8832	1.0028	2.4889	3.1579		2.2888	3.3456	3.3860	3.8499
H6	2.0196	2.5804	0.9968	3.1848	2.2888		1.6550	3.9694	3.4545
H7	2.0162	3.1438	0.9981	2.4429	3.3456	1.6550		3.4197	2.4762
H8	1.9804	2.3997	3.1665	0.9979	3.3860	3.9694	3.4197		1.6569
H9	2.0126	3.0643	2.4726	0.9986	3.8499	3.4545	2.4762	1.6569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.190	C1	N3	H6	114.811
C1	N3	H7	114.407	C1	N4	H8	111.420
C1	N4	H9	114.268	N2	C1	N3	127.359
N2	C1	N4	120.570	N3	C1	N4	112.069
H6	N3	H7	112.119	H8	N4	H9	112.181

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HF/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	0.705
2	N	-0.739
3	N	-0.890
4	N	-0.876
5	H	0.308
6	H	0.368
7	H	0.375
8	H	0.384
9	H	0.365

	x	y	z	Total
	-1.027	-2.690	-0.021	2.879
CHELPG
AIM
ESP

	x	y	z
x	4.611	-0.423	0.037
y	-0.423	5.428	-0.016
z	0.037	-0.016	2.201

<r²>	71.815
(<r²>)^1/2	8.474

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)