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	hartrees
Energy at 0K	-205.385732
Energy at 298.15K	-205.393231
HF Energy	-205.385732
Nuclear repulsion energy	122.853254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3550	3541	11.60
2	A	3544	3535	16.54
3	A	3443	3435	1.81
4	A	3438	3430	13.64
5	A	3373	3365	8.57
6	A	1661	1657	243.89
7	A	1600	1596	114.80
8	A	1584	1580	57.34
9	A	1388	1385	128.82
10	A	1154	1151	25.62
11	A	1099	1096	63.00
12	A	1057	1055	34.35
13	A	899	896	9.68
14	A	773	771	34.81
15	A	724	722	189.13
16	A	626	624	167.98
17	A	557	556	225.84
18	A	524	522	28.96
19	A	465	464	0.23
20	A	398	397	15.20
21	A	342	341	33.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.124	-0.001
N2	-0.164	1.405	0.014
N3	-1.017	-0.864	0.076
N4	1.271	-0.433	-0.083
H5	-1.151	1.673	-0.064
H6	-1.966	-0.517	-0.023
H7	-0.848	-1.699	-0.483
H8	1.992	0.279	0.000
H9	1.434	-1.230	0.529

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2891	1.4098	1.4037	1.9217	2.0539	2.0615	2.0130	2.0536
N2	1.2891		2.4251	2.3335	1.0259	2.6348	3.2167	2.4321	3.1246
N3	1.4098	2.4251		2.3332	2.5450	1.0156	1.0183	3.2198	2.5195
N4	1.4037	2.3335	2.3332		3.2095	3.2384	2.4998	1.0171	1.0181
H5	1.9217	1.0259	2.5450	3.2095		2.3373	3.4116	3.4389	3.9326
H6	2.0539	2.6348	1.0156	3.2384	2.3373		1.6911	4.0375	3.5180
H7	2.0615	3.2167	1.0183	2.4998	3.4116	1.6911		3.4942	2.5397
H8	2.0130	2.4321	3.2198	1.0171	3.4389	4.0375	3.4942		1.6939
H9	2.0536	3.1246	2.5195	1.0181	3.9326	3.5180	2.5397	1.6939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.720	C1	N3	H6	114.760
C1	N3	H7	115.258	C1	N4	H8	111.517
C1	N4	H9	115.048	N2	C1	N3	127.880
N2	C1	N4	120.062	N3	C1	N4	112.051
H6	N3	H7	112.491	H8	N4	H9	112.671

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: BLYP/TZVP

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	0.066
2	N	-0.313
3	N	-0.385
4	N	-0.381
5	H	0.150
6	H	0.209
7	H	0.215
8	H	0.227
9	H	0.211

	x	y	z	Total
	-1.043	-2.594	-0.063	2.797
CHELPG
AIM
ESP

	x	y	z
x	6.275	-0.262	0.051
y	-0.262	7.081	0.005
z	0.051	0.005	3.715

<r²>	74.351
(<r²>)^1/2	8.623

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)