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	hartrees
Energy at 0K	-205.213696
Energy at 298.15K	-205.221359
HF Energy	-205.213696
Nuclear repulsion energy	124.331590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3554	16.16
2	A	3694	3547	21.80
3	A	3591	3449	7.32
4	A	3586	3444	20.99
5	A	3540	3400	3.76
6	A	1776	1706	305.92
7	A	1648	1583	147.21
8	A	1633	1569	42.18
9	A	1472	1413	108.76
10	A	1200	1152	28.40
11	A	1141	1096	72.06
12	A	1106	1063	14.65
13	A	960	922	12.62
14	A	815	783	38.00
15	A	782	751	201.26
16	A	657	631	174.37
17	A	578	555	243.20
18	A	545	523	19.26
19	A	478	459	0.14
20	A	410	394	16.59
21	A	363	349	39.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.122	-0.001
N2	-0.207	1.383	0.011
N3	-0.976	-0.883	0.078
N4	1.268	-0.391	-0.085
H5	-1.196	1.607	-0.047
H6	-1.924	-0.567	-0.047
H7	-0.767	-1.702	-0.475
H8	1.955	0.342	0.014
H9	1.444	-1.172	0.530

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2743	1.3911	1.3879	1.8956	2.0275	2.0282	1.9853	2.0238
N2	1.2743		2.3941	2.3089	1.0163	2.5992	3.1725	2.3991	3.0856
N3	1.3911	2.3941		2.3035	2.5031	1.0074	1.0095	3.1772	2.4788
N4	1.3879	2.3089	2.3035		3.1730	3.1978	2.4522	1.0089	1.0097
H5	1.8956	1.0163	2.5031	3.1730		2.2927	3.3638	3.3961	3.8764
H6	2.0275	2.5992	1.0074	3.1978	2.2927		1.6765	3.9846	3.4705
H7	2.0282	3.1725	1.0095	2.4522	3.3638	1.6765		3.4385	2.4858
H8	1.9853	2.3991	3.1772	1.0089	3.3961	3.9846	3.4385		1.6789
H9	2.0238	3.0856	2.4788	1.0097	3.8764	3.4705	2.4858	1.6789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.193	C1	N3	H6	114.461
C1	N3	H7	114.378	C1	N4	H8	110.861
C1	N4	H9	114.231	N2	C1	N3	127.791
N2	C1	N4	120.232	N3	C1	N4	111.972
H6	N3	H7	112.449	H8	N4	H9	112.560

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HSEh1PBE/6-311G**

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	0.357
2	N	-0.445
3	N	-0.473
4	N	-0.467
5	H	0.151
6	H	0.212
7	H	0.221
8	H	0.230
9	H	0.215

	x	y	z	Total
	-0.956	-2.615	-0.043	2.785
CHELPG
AIM
ESP

	x	y	z
x	5.504	-0.326	0.049
y	-0.326	6.135	-0.007
z	0.049	-0.007	2.920

<r²>	72.311
(<r²>)^1/2	8.504

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)