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	hartrees
Energy at 0K	-205.162790
Energy at 298.15K	-205.170447
HF Energy	-205.162790
Nuclear repulsion energy	124.199513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3552	16.83
2	A	3715	3545	23.42
3	A	3603	3438	7.97
4	A	3596	3432	20.65
5	A	3546	3384	4.39
6	A	1791	1709	288.91
7	A	1653	1578	156.60
8	A	1637	1562	34.85
9	A	1482	1414	105.66
10	A	1202	1147	26.90
11	A	1146	1094	71.17
12	A	1108	1058	10.69
13	A	967	923	11.17
14	A	823	785	39.18
15	A	785	749	240.16
16	A	660	630	178.18
17	A	583	557	244.57
18	A	546	521	18.12
19	A	479	457	0.13
20	A	411	392	16.55
21	A	366	350	37.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.121	-0.000
N2	-0.191	1.388	0.012
N3	-0.986	-0.875	0.079
N4	1.264	-0.405	-0.086
H5	-1.180	1.621	-0.049
H6	-1.931	-0.548	-0.048
H7	-0.785	-1.693	-0.479
H8	1.955	0.325	0.012
H9	1.434	-1.182	0.537

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2783	1.3916	1.3884	1.8980	2.0272	2.0275	1.9831	2.0237
N2	1.2783		2.3996	2.3112	1.0181	2.6031	3.1760	2.3945	3.0857
N3	1.3916	2.3996		2.3044	2.5072	1.0083	1.0105	3.1768	2.4814
N4	1.3884	2.3112	2.3044		3.1751	3.1983	2.4521	1.0099	1.0107
H5	1.8980	1.0181	2.5072	3.1751		2.2948	3.3654	3.3927	3.8774
H6	2.0272	2.6031	1.0083	3.1983	2.2948		1.6767	3.9828	3.4735
H7	2.0275	3.1760	1.0105	2.4521	3.3654	1.6767		3.4382	2.4934
H8	1.9831	2.3945	3.1768	1.0099	3.3927	3.9828	3.4382		1.6794
H9	2.0237	3.0857	2.4814	1.0107	3.8774	3.4735	2.4934	1.6794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.980	C1	N3	H6	114.327
C1	N3	H7	114.205	C1	N4	H8	110.560
C1	N4	H9	114.104	N2	C1	N3	127.934
N2	C1	N4	120.093	N3	C1	N4	111.968
H6	N3	H7	112.310	H8	N4	H9	112.435

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HSEh1PBE/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	0.549
2	N	-0.601
3	N	-0.653
4	N	-0.646
5	H	0.221
6	H	0.277
7	H	0.283
8	H	0.293
9	H	0.278

	x	y	z	Total
	-0.980	-2.570	-0.051	2.751
CHELPG
AIM
ESP

	x	y	z
x	5.274	-0.365	0.051
y	-0.365	5.906	-0.011
z	0.051	-0.011	2.364

<r²>	72.243
(<r²>)^1/2	8.500

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)