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	hartrees
Energy at 0K	-205.237191
Energy at 298.15K	-205.244844
HF Energy	-205.237191
Nuclear repulsion energy	124.532405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3553	18.37
2	A	3693	3550	24.45
3	A	3588	3449	4.28
4	A	3585	3445	25.74
5	A	3538	3400	5.30
6	A	1764	1695	307.81
7	A	1641	1578	126.42
8	A	1628	1565	42.70
9	A	1470	1412	113.43
10	A	1194	1147	26.45
11	A	1136	1092	73.90
12	A	1102	1059	13.55
13	A	958	921	11.74
14	A	806	775	54.71
15	A	775	745	137.88
16	A	648	623	170.65
17	A	576	554	241.24
18	A	543	522	16.36
19	A	477	459	0.16
20	A	414	398	16.17
21	A	360	346	40.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.121	-0.000
N2	-0.229	1.377	0.010
N3	-0.962	-0.894	0.078
N4	1.273	-0.369	-0.084
H5	-1.220	1.587	-0.040
H6	-1.911	-0.591	-0.059
H7	-0.740	-1.717	-0.459
H8	1.952	0.367	0.029
H9	1.459	-1.165	0.504

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2729	1.3884	1.3845	1.8957	2.0225	2.0273	1.9860	2.0236
N2	1.2729		2.3876	2.3045	1.0145	2.5895	3.1706	2.4028	3.0912
N3	1.3884	2.3876		2.3023	2.4980	1.0056	1.0077	3.1756	2.4737
N4	1.3845	2.3045	2.3023		3.1692	3.1922	2.4519	1.0071	1.0076
H5	1.8957	1.0145	2.4980	3.1692		2.2853	3.3655	3.3987	3.8797
H6	2.0225	2.5895	1.0056	3.1922	2.2853		1.6736	3.9806	3.4652
H7	2.0273	3.1706	1.0077	2.4519	3.3655	1.6736		3.4389	2.4636
H8	1.9860	2.4028	3.1756	1.0071	3.3987	3.9806	3.4389		1.6781
H9	2.0236	3.0912	2.4737	1.0076	3.8797	3.4652	2.4636	1.6781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.442	C1	N3	H6	114.356
C1	N3	H7	114.647	C1	N4	H8	111.308
C1	N4	H9	114.635	N2	C1	N3	127.524
N2	C1	N4	120.213	N3	C1	N4	112.260
H6	N3	H7	112.457	H8	N4	H9	112.810

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HSEh1PBE/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	0.168
2	N	-0.341
3	N	-0.270
4	N	-0.254
5	H	0.111
6	H	0.140
7	H	0.147
8	H	0.155
9	H	0.143

	x	y	z	Total
	-0.816	-2.708	-0.041	2.829
CHELPG
AIM
ESP

	x	y	z
x	5.943	-0.287	0.053
y	-0.287	6.482	0.006
z	0.053	0.006	3.496

<r²>	72.225
(<r²>)^1/2	8.499

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)