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	hartrees
Energy at 0K	-204.168830
Energy at 298.15K	-204.176699
HF Energy	-204.168830
Nuclear repulsion energy	124.957717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3894	3546	26.71
2	A	3887	3540	34.63
3	A	3783	3445	17.26
4	A	3776	3438	31.72
5	A	3754	3418	9.09
6	A	1878	1710	439.25
7	A	1774	1616	157.35
8	A	1754	1597	46.85
9	A	1574	1434	129.35
10	A	1293	1177	44.39
11	A	1231	1121	53.52
12	A	1188	1082	24.86
13	A	1005	915	14.90
14	A	881	802	110.82
15	A	849	773	116.73
16	A	692	630	173.71
17	A	619	564	234.04
18	A	582	530	16.67
19	A	516	470	0.79
20	A	422	384	18.66
21	A	374	341	63.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.122	0.000
N2	-0.256	1.364	0.006
N3	-0.948	-0.905	0.077
N4	1.281	-0.345	-0.082
H5	-1.241	1.558	-0.023
H6	-1.895	-0.621	-0.056
H7	-0.714	-1.717	-0.457
H8	1.949	0.388	0.030
H9	1.475	-1.136	0.497

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2646	1.3875	1.3842	1.8859	2.0187	2.0183	1.9864	2.0157
N2	1.2646		2.3738	2.3011	1.0041	2.5749	3.1490	2.4119	3.0809
N3	1.3875	2.3738		2.3044	2.4830	0.9974	0.9990	3.1736	2.4705
N4	1.3842	2.3011	2.3044		3.1607	3.1884	2.4501	0.9986	0.9992
H5	1.8859	1.0041	2.4830	3.1607		2.2755	3.3455	3.3985	3.8612
H6	2.0187	2.5749	0.9974	3.1884	2.2755		1.6601	3.9755	3.4540
H7	2.0183	3.1490	0.9990	2.4501	3.3455	1.6601		3.4297	2.4576
H8	1.9864	2.4119	3.1736	0.9986	3.3985	3.9755	3.4297		1.6637
H9	2.0157	3.0809	2.4705	0.9992	3.8612	3.4540	2.4576	1.6637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.950	C1	N3	H6	114.663
C1	N3	H7	114.522	C1	N4	H8	111.924
C1	N4	H9	114.525	N2	C1	N3	126.968
N2	C1	N4	120.552	N3	C1	N4	112.479
H6	N3	H7	112.521	H8	N4	H9	112.761

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HF/aug-cc-pVDZ

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	1.050
2	N	-0.439
3	N	-0.230
4	N	-0.275
5	H	-0.014
6	H	-0.009
7	H	-0.036
8	H	0.003
9	H	-0.051

	x	y	z	Total
	-0.812	-2.871	-0.009	2.984
CHELPG
AIM
ESP

	x	y	z
x	5.815	-0.320	-0.002
y	-0.320	6.656	0.003
z	-0.002	0.003	4.195

<r²>	72.341
(<r²>)^1/2	8.505

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)