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	hartrees
Energy at 0K	-202.659935
Energy at 298.15K	-202.667096
HF Energy	-202.659935
Nuclear repulsion energy	119.359535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3347	0.37
2	A	3747	3344	0.01
3	A	3554	3172	2.71
4	A	3551	3169	0.99
5	A	3453	3081	24.03
6	A	1823	1627	34.29
7	A	1787	1594	36.05
8	A	1749	1561	41.97
9	A	1536	1371	72.81
10	A	1278	1140	1.81
11	A	1245	1111	45.61
12	A	1184	1056	15.91
13	A	952	850	24.34
14	A	878	784	27.09
15	A	787	702	269.10
16	A	732	654	174.53
17	A	548	489	82.28
18	A	488	436	7.96
19	A	433	387	2.46
20	A	349	311	73.14
21	A	315	281	10.54

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.133	-0.001
N2	-0.049	1.455	0.009
N3	-1.118	-0.816	0.115
N4	1.273	-0.547	-0.119
H5	-1.092	1.712	-0.009
H6	-2.004	-0.370	-0.237
H7	-0.927	-1.652	-0.498
H8	2.019	0.165	0.093
H9	1.338	-1.296	0.621

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.3224	1.4618	1.4593	1.9128	2.0677	2.0662	2.0339	2.0623
N2	1.3224		2.5125	2.4030	1.0744	2.6859	3.2682	2.4392	3.1410
N3	1.4618	2.5125		2.4171	2.5318	1.0528	1.0535	3.2865	2.5525
N4	1.4593	2.4030	2.4171		3.2729	3.2839	2.4902	1.0529	1.0548
H5	1.9128	1.0744	2.5318	3.2729		2.2847	3.4036	3.4763	3.9179
H6	2.0677	2.6859	1.0528	3.2839	2.2847		1.6948	4.0718	3.5722
H7	2.0662	3.2682	1.0535	2.4902	3.4036	1.6948		3.5107	2.5505
H8	2.0339	2.4392	3.2865	1.0529	3.4763	4.0718	3.5107		1.6959
H9	2.0623	3.1410	2.5525	1.0548	3.9179	3.5722	2.5505	1.6959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	105.428	C1	N3	H6	109.552
C1	N3	H7	109.389	C1	N4	H8	107.000
C1	N4	H9	109.172	N2	C1	N3	128.886
N2	C1	N4	119.431	N3	C1	N4	111.675
H6	N3	H7	107.145	H8	N4	H9	107.144

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3LYP/STO-3G

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	0.215
2	N	-0.338
3	N	-0.374
4	N	-0.372
5	H	0.129
6	H	0.178
7	H	0.187
8	H	0.193
9	H	0.181

	x	y	z	Total
	-1.027	-1.735	-0.056	2.017
CHELPG
AIM
ESP

	x	y	z
x	3.658	-0.377	0.139
y	-0.377	4.159	-0.032
z	0.139	-0.032	0.910

<r²>	75.897
(<r²>)^1/2	8.712

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)