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	hartrees
Energy at 0K	-205.231114
Energy at 298.15K	-205.225581
HF Energy	-205.362583
Nuclear repulsion energy	123.576309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3498	9.78
2	A	3638	3494	15.51
3	A	3537	3396	3.26
4	A	3532	3391	15.24
5	A	3466	3328	7.79
6	A	1767	1696	251.63
7	A	1673	1607	124.51
8	A	1657	1591	42.63
9	A	1471	1413	120.10
10	A	1211	1162	29.14
11	A	1155	1109	63.13
12	A	1116	1072	19.11
13	A	946	908	7.57
14	A	838	805	54.50
15	A	794	763	285.61
16	A	687	660	170.15
17	A	598	575	204.22
18	A	544	522	14.36
19	A	478	459	0.05
20	A	408	392	16.83
21	A	364	349	37.93

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	-0.431	-0.089
H5	-1.153	1.651	-0.049
H6	-1.948	-0.513	-0.055
H7	-0.826	-1.679	-0.494
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	1.9052	2.0351	2.0364	1.9929	2.0313
N2	1.2817		2.4124	2.3217	1.0220	2.6131	3.1853	2.4046	3.0915
N3	1.4014	2.4124		2.3192	2.5217	1.0126	1.0148	3.1943	2.4977
N4	1.3974	2.3217	2.3192		3.1902	3.2134	2.4680	1.0139	1.0149
H5	1.9052	1.0220	2.5217	3.1902		2.3055	3.3749	3.4071	3.8893
H6	2.0351	2.6131	1.0126	3.2134	2.3055		1.6760	4.0002	3.4926
H7	2.0364	3.1853	1.0148	2.4680	3.3749	1.6760		3.4570	2.5250
H8	1.9929	2.4046	3.1943	1.0139	3.4071	4.0002	3.4570		1.6789
H9	2.0313	3.0915	2.4977	1.0149	3.8893	3.4926	2.5250	1.6789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.311	C1	N3	H6	114.659
C1	N3	H7	114.825	C1	N4	H8	111.174
C1	N4	H9	114.550	N2	C1	N3	127.926
N2	C1	N4	120.294	N3	C1	N4	111.778
H6	N3	H7	112.128	H8	N4	H9	112.288

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: G3B3

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	-2.435	-0.065	2.646
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	72.931
(<r²>)^1/2	8.540

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: G3B3

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)