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	hartrees
Energy at 0K	-204.229299
Energy at 298.15K	-204.237155
HF Energy	-204.229299
Nuclear repulsion energy	125.548414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3895	3539	29.04
2	A	3891	3535	37.57
3	A	3790	3444	16.43
4	A	3784	3438	37.47
5	A	3754	3411	9.65
6	A	1873	1701	438.11
7	A	1788	1625	151.60
8	A	1769	1607	59.83
9	A	1574	1430	146.17
10	A	1292	1174	44.11
11	A	1228	1116	58.89
12	A	1185	1076	27.06
13	A	1006	914	16.09
14	A	880	800	129.06
15	A	841	764	69.47
16	A	673	611	183.54
17	A	609	553	248.68
18	A	589	535	18.80
19	A	520	472	0.65
20	A	433	393	17.61
21	A	369	335	65.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.122	0.000
N2	-0.264	1.355	0.006
N3	-0.941	-0.904	0.073
N4	1.278	-0.334	-0.078
H5	-1.243	1.550	-0.022
H6	-1.886	-0.633	-0.059
H7	-0.699	-1.729	-0.424
H8	1.945	0.393	0.034
H9	1.480	-1.142	0.462

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2571	1.3810	1.3772	1.8807	2.0144	2.0175	1.9833	2.0151
N2	1.2571		2.3591	2.2885	0.9985	2.5666	3.1446	2.4096	3.0802
N3	1.3810	2.3591		2.2960	2.4742	0.9917	0.9931	3.1643	2.4638
N4	1.3772	2.2885	2.2960		3.1475	3.1781	2.4451	0.9929	0.9931
H5	1.8807	0.9985	2.4742	3.1475		2.2761	3.3483	3.3918	3.8599
H6	2.0144	2.5666	0.9917	3.1781	2.2761		1.6561	3.9671	3.4440
H7	2.0175	3.1446	0.9931	2.4451	3.3483	1.6561		3.4218	2.4251
H8	1.9833	2.4096	3.1643	0.9929	3.3918	3.9671	3.4218		1.6607
H9	2.0151	3.0802	2.4638	0.9931	3.8599	3.4440	2.4251	1.6607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.473	C1	N3	H6	115.219
C1	N3	H7	115.409	C1	N4	H8	112.594
C1	N4	H9	115.496	N2	C1	N3	126.760
N2	C1	N4	120.549	N3	C1	N4	112.690
H6	N3	H7	113.100	H8	N4	H9	113.482

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HF/aug-cc-pVQZ

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	0.697
2	N	-0.789
3	N	-0.667
4	N	-0.645
5	H	0.271
6	H	0.262
7	H	0.296
8	H	0.293
9	H	0.284

	x	y	z	Total
	-0.759	-2.969	-0.010	3.064
CHELPG
AIM
ESP

	x	y	z
x	5.825	-0.307	-0.010
y	-0.307	6.610	0.004
z	-0.010	0.004	4.179

<r²>	71.772
(<r²>)^1/2	8.472

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)