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	hartrees
Energy at 0K	-204.161513
Energy at 298.15K	-204.168968
HF Energy	-204.161513
Nuclear repulsion energy	123.592376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3538	23.58
2	A	3717	3523	28.39
3	A	3611	3422	17.17
4	A	3592	3405	25.49
5	A	3453	3273	8.25
6	A	1765	1673	271.02
7	A	1702	1613	34.09
8	A	1679	1591	132.14
9	A	1468	1392	186.06
10	A	1183	1121	14.26
11	A	1141	1081	148.11
12	A	1091	1034	21.77
13	A	956	907	13.97
14	A	805	763	96.89
15	A	747	708	134.22
16	A	568	539	269.93
17	A	547	519	22.97
18	A	492	466	26.93
19	A	430	408	245.45
20	A	398	377	91.17
21	A	360	341	87.69

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	0.129	0.000
N2	-0.188	1.400	0.011
N3	-0.998	-0.880	0.058
N4	1.269	-0.409	-0.068
H5	-1.158	1.730	-0.037
H6	-1.970	-0.596	-0.004
H7	-0.787	-1.748	-0.428
H8	2.003	0.293	-0.043
H9	1.453	-1.233	0.499

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2819	1.4059	1.4000	1.9636	2.0789	2.0720	2.0319	2.0687
N2	1.2819		2.4210	2.3242	1.0260	2.6760	3.2348	2.4558	3.1410
N3	1.4059	2.4210		2.3188	2.6174	1.0146	1.0168	3.2239	2.5148
N4	1.4000	2.3242	2.3188		3.2354	3.2448	2.4795	1.0159	1.0172
H5	1.9636	1.0260	2.6174	3.2354		2.4639	3.5198	3.4730	3.9858
H6	2.0789	2.6760	1.0146	3.2448	2.4639		1.7050	4.0714	3.5175
H7	2.0720	3.2348	1.0168	2.4795	3.5198	1.7050		3.4779	2.4776
H8	2.0319	2.4558	3.2239	1.0159	3.4730	4.0714	3.4779		1.7104
H9	2.0687	3.1410	2.5148	1.0172	3.9858	3.5175	2.4776	1.7104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	116.168	C1	N3	H6	117.466
C1	N3	H7	116.663	C1	N4	H8	113.556
C1	N4	H9	116.812	N2	C1	N3	128.450
N2	C1	N4	120.081	N3	C1	N4	111.467
H6	N3	H7	114.141	H8	N4	H9	114.550

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: wB97X-D/3-21G*

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	0.747
2	N	-0.664
3	N	-0.812
4	N	-0.790
5	H	0.238
6	H	0.318
7	H	0.321
8	H	0.333
9	H	0.309

	x	y	z	Total
	-1.168	-3.064	0.119	3.281
CHELPG
AIM
ESP

	x	y	z
x	4.562	-0.426	-0.055
y	-0.426	5.294	-0.050
z	-0.055	-0.050	1.397

<r²>	72.782
(<r²>)^1/2	8.531

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)