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	hartrees
Energy at 0K	-204.211653
Energy at 298.15K	-204.219543
HF Energy	-204.211653
Nuclear repulsion energy	125.463934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3892	3542	24.45
2	A	3886	3537	32.21
3	A	3787	3446	16.22
4	A	3780	3440	32.03
5	A	3747	3410	6.01
6	A	1886	1717	414.40
7	A	1789	1628	146.10
8	A	1770	1611	45.84
9	A	1577	1435	142.38
10	A	1297	1180	40.82
11	A	1231	1120	60.97
12	A	1189	1082	26.60
13	A	1004	914	13.27
14	A	889	809	127.72
15	A	855	778	109.74
16	A	695	633	180.36
17	A	622	566	250.04
18	A	588	535	16.81
19	A	518	471	0.57
20	A	431	392	15.49
21	A	376	343	63.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.124	-0.000
N2	-0.265	1.356	0.006
N3	-0.940	-0.907	0.075
N4	1.279	-0.335	-0.081
H5	-1.246	1.546	-0.020
H6	-1.884	-0.634	-0.065
H7	-0.695	-1.723	-0.436
H8	1.942	0.397	0.034
H9	1.477	-1.130	0.482

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2568	1.3832	1.3801	1.8783	2.0132	2.0142	1.9808	2.0116
N2	1.2568		2.3623	2.2919	0.9995	2.5665	3.1405	2.4065	3.0733
N3	1.3832	2.3623		2.2968	2.4738	0.9926	0.9940	3.1628	2.4613
N4	1.3801	2.2919	2.2968		3.1496	3.1773	2.4399	0.9937	0.9943
H5	1.8783	0.9995	2.4738	3.1496		2.2722	3.3415	3.3891	3.8514
H6	2.0132	2.5665	0.9926	3.1773	2.2722		1.6541	3.9632	3.4414
H7	2.0142	3.1405	0.9940	2.4399	3.3415	1.6541		3.4162	2.4323
H8	1.9808	2.4065	3.1628	0.9937	3.3891	3.9632	3.4162		1.6578
H9	2.0116	3.0733	2.4613	0.9943	3.8514	3.4414	2.4323	1.6578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.205	C1	N3	H6	114.854
C1	N3	H7	114.850	C1	N4	H8	112.089
C1	N4	H9	114.850	N2	C1	N3	126.902
N2	C1	N4	120.655	N3	C1	N4	112.442
H6	N3	H7	112.739	H8	N4	H9	113.007

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HF/cc-pVTZ

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	0.252
2	N	-0.406
3	N	-0.336
4	N	-0.317
5	H	0.135
6	H	0.163
7	H	0.169
8	H	0.177
9	H	0.163

	x	y	z	Total
	-0.793	-2.888	-0.009	2.995
CHELPG
AIM
ESP

	x	y	z
x	5.264	-0.347	0.039
y	-0.347	5.933	0.002
z	0.039	0.002	3.318

<r²>	71.584
(<r²>)^1/2	8.461

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)