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	hartrees
Energy at 0K	-205.362582
Energy at 298.15K	-205.370244
HF Energy	-205.362582
Nuclear repulsion energy	123.580644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3490	9.79
2	A	3638	3486	15.52
3	A	3537	3388	3.46
4	A	3532	3384	15.07
5	A	3466	3321	7.79
6	A	1767	1692	251.38
7	A	1673	1603	124.33
8	A	1657	1587	42.89
9	A	1471	1409	120.25
10	A	1210	1159	28.05
11	A	1153	1105	63.99
12	A	1116	1069	19.19
13	A	946	906	7.51
14	A	837	801	55.03
15	A	794	761	284.75
16	A	686	657	170.24
17	A	598	573	204.43
18	A	543	520	14.50
19	A	478	458	0.06
20	A	409	392	16.74
21	A	365	350	38.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.123	-0.000
N2	-0.166	1.396	0.012
N3	-1.008	-0.863	0.082
N4	1.264	-0.430	-0.089
H5	-1.154	1.650	-0.050
H6	-1.948	-0.514	-0.055
H7	-0.826	-1.679	-0.493
H8	1.970	0.290	0.011
H9	1.422	-1.201	0.552

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2817	1.4014	1.3974	1.9051	2.0352	2.0364	1.9930	2.0314
N2	1.2817		2.4124	2.3217	1.0220	2.6133	3.1855	2.4047	3.0917
N3	1.4014	2.4124		2.3192	2.5216	1.0126	1.0148	3.1943	2.4977
N4	1.3974	2.3217	2.3192		3.1901	3.2135	2.4679	1.0139	1.0149
H5	1.9051	1.0220	2.5216	3.1901		2.3056	3.3750	3.4072	3.8894
H6	2.0352	2.6133	1.0126	3.2135	2.3056		1.6761	4.0003	3.4926
H7	2.0364	3.1855	1.0148	2.4679	3.3750	1.6761		3.4569	2.5245
H8	1.9930	2.4047	3.1943	1.0139	3.4072	4.0003	3.4569		1.6789
H9	2.0314	3.0917	2.4977	1.0149	3.8894	3.4926	2.5245	1.6789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.074	C1	N3	H6	113.966
C1	N3	H7	113.921	C1	N4	H8	110.473
C1	N4	H9	113.782	N2	C1	N3	128.019
N2	C1	N4	120.063	N3	C1	N4	111.913
H6	N3	H7	111.535	H8	N4	H9	111.699

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3LYPultrafine/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	0.533
2	N	-0.625
3	N	-0.739
4	N	-0.733
5	H	0.263
6	H	0.320
7	H	0.326
8	H	0.335
9	H	0.320

	x	y	z	Total
	-1.032	-2.437	-0.065	2.647
CHELPG
AIM
ESP

	x	y	z
x	5.298	-0.362	0.056
y	-0.362	5.940	-0.013
z	0.056	-0.013	2.323

<r²>	72.931
(<r²>)^1/2	8.540

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)