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	hartrees
Energy at 0K	-205.197316
Energy at 298.15K	-205.205011
HF Energy	-205.197316
Nuclear repulsion energy	124.295681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3552	9.71
2	A	3694	3545	14.54
3	A	3594	3449	5.01
4	A	3588	3443	14.01
5	A	3532	3389	6.74
6	A	1784	1712	288.00
7	A	1693	1625	155.51
8	A	1676	1608	49.02
9	A	1482	1422	116.65
10	A	1217	1168	31.85
11	A	1152	1106	69.19
12	A	1125	1079	18.01
13	A	960	922	11.53
14	A	836	802	45.98
15	A	797	765	254.43
16	A	674	646	182.03
17	A	593	569	244.46
18	A	548	526	18.61
19	A	479	459	0.18
20	A	412	396	21.91
21	A	370	355	35.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.123	-0.000
N2	-0.173	1.387	0.012
N3	-0.996	-0.863	0.078
N4	1.258	-0.422	-0.085
H5	-1.155	1.642	-0.053
H6	-1.939	-0.527	-0.033
H7	-0.814	-1.676	-0.493
H8	1.960	0.298	-0.002
H9	1.422	-1.189	0.550

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2744	1.3920	1.3885	1.8992	2.0295	2.0279	1.9842	2.0229
N2	1.2744		2.3973	2.3084	1.0164	2.6049	3.1698	2.3949	3.0771
N3	1.3920	2.3973		2.3028	2.5137	1.0071	1.0092	3.1769	2.4853
N4	1.3885	2.3084	2.3028		3.1750	3.1993	2.4560	1.0085	1.0095
H5	1.8992	1.0164	2.5137	3.1750		2.3066	3.3642	3.3926	3.8750
H6	2.0295	2.6049	1.0071	3.1993	2.3066		1.6726	3.9853	3.4748
H7	2.0279	3.1698	1.0092	2.4560	3.3642	1.6726		3.4395	2.5148
H8	1.9842	2.3949	3.1769	1.0085	3.3926	3.9853	3.4395		1.6744
H9	2.0229	3.0771	2.4853	1.0095	3.8750	3.4748	2.5148	1.6744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.508	C1	N3	H6	114.600
C1	N3	H7	114.298	C1	N4	H8	110.748
C1	N4	H9	114.109	N2	C1	N3	128.024
N2	C1	N4	120.138	N3	C1	N4	111.834
H6	N3	H7	112.098	H8	N4	H9	112.144

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	0.532
2	N	-0.594
3	N	-0.795
4	N	-0.785
5	H	0.261
6	H	0.339
7	H	0.346
8	H	0.357
9	H	0.339

	x	y	z	Total
	-1.105	-2.533	-0.059	2.764
CHELPG
AIM
ESP

	x	y	z
x	5.368	-0.313	0.035
y	-0.313	6.083	-0.011
z	0.035	-0.011	2.825

<r²>	72.402
(<r²>)^1/2	8.509

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)