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	hartrees
Energy at 0K	-204.298132
Energy at 298.15K	-204.305672
HF Energy	-204.298132
Nuclear repulsion energy	124.155521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3548	20.39
2	A	3604	3537	26.98
3	A	3491	3425	4.84
4	A	3484	3419	22.79
5	A	3437	3373	4.90
6	A	1755	1722	257.72
7	A	1574	1545	226.24
8	A	1553	1524	15.37
9	A	1445	1418	55.49
10	A	1147	1126	27.59
11	A	1098	1077	67.38
12	A	1054	1035	10.02
13	A	963	945	13.29
14	A	781	767	27.99
15	A	750	736	205.87
16	A	623	612	181.34
17	A	552	541	241.25
18	A	528	518	33.46
19	A	459	451	0.38
20	A	412	404	21.59
21	A	370	363	22.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.118	0.000
N2	-0.166	1.392	0.014
N3	-0.994	-0.860	0.075
N4	1.252	-0.424	-0.084
H5	-1.159	1.646	-0.067
H6	-1.948	-0.517	-0.020
H7	-0.808	-1.692	-0.487
H8	1.955	0.311	-0.008
H9	1.420	-1.209	0.547

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2824	1.3846	1.3818	1.9092	2.0331	2.0346	1.9813	2.0304
N2	1.2824		2.3998	2.3055	1.0283	2.6117	3.1893	2.3805	3.0918
N3	1.3846	2.3998		2.2929	2.5158	1.0181	1.0207	3.1742	2.4842
N4	1.3818	2.3055	2.2929		3.1776	3.2015	2.4522	1.0204	1.0207
H5	1.9092	1.0283	2.5158	3.1776		2.3036	3.3827	3.3886	3.8959
H6	2.0331	2.6117	1.0181	3.2015	2.3036		1.7017	3.9900	3.4845
H7	2.0346	3.1893	1.0207	2.4522	3.3827	1.7017		3.4465	2.5035
H8	1.9813	2.3805	3.1742	1.0204	3.3886	3.9900	3.4465		1.7040
H9	2.0304	3.0918	2.4842	1.0207	3.8959	3.4845	2.5035	1.7040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.949	C1	N3	H6	114.747
C1	N3	H7	114.688	C1	N4	H8	110.222
C1	N4	H9	114.536	N2	C1	N3	128.227
N2	C1	N4	119.804	N3	C1	N4	111.965
H6	N3	H7	113.165	H8	N4	H9	113.197

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: LSDA/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	0.448
2	N	-0.557
3	N	-0.626
4	N	-0.623
5	H	0.220
6	H	0.279
7	H	0.284
8	H	0.295
9	H	0.280

	x	y	z	Total
	-1.014	-2.590	-0.056	2.782
CHELPG
AIM
ESP

	x	y	z
x	5.591	-0.344	0.062
y	-0.344	6.123	-0.012
z	0.062	-0.012	2.398

<r²>	72.153
(<r²>)^1/2	8.494

All results from a given calculation for CH5N3 (Guanidine)

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

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)