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	hartrees
Energy at 0K	-205.339611
Energy at 298.15K	-205.347283
HF Energy	-205.339611
Nuclear repulsion energy	124.085095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3544	8.96
2	A	3674	3537	13.72
3	A	3575	3442	4.27
4	A	3569	3436	13.29
5	A	3509	3379	7.01
6	A	1769	1703	275.18
7	A	1687	1624	149.78
8	A	1669	1607	52.45
9	A	1471	1416	120.01
10	A	1210	1165	31.75
11	A	1147	1104	67.94
12	A	1117	1076	20.77
13	A	951	916	10.98
14	A	830	799	45.60
15	A	790	760	254.77
16	A	669	644	180.36
17	A	590	568	245.01
18	A	545	524	18.84
19	A	476	458	0.21
20	A	410	394	22.20
21	A	367	353	34.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.123	-0.000
N2	-0.165	1.390	0.012
N3	-1.003	-0.860	0.077
N4	1.258	-0.429	-0.085
H5	-1.147	1.652	-0.054
H6	-1.945	-0.518	-0.031
H7	-0.827	-1.675	-0.493
H8	1.965	0.287	-0.003
H9	1.420	-1.197	0.551

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2764	1.3947	1.3910	1.9022	2.0332	2.0324	1.9877	2.0270
N2	1.2764		2.4017	2.3120	1.0176	2.6101	3.1759	2.3990	3.0822
N3	1.3947	2.4017		2.3074	2.5187	1.0081	1.0102	3.1827	2.4918
N4	1.3910	2.3120	2.3074		3.1799	3.2051	2.4628	1.0094	1.0105
H5	1.9022	1.0176	2.5187	3.1799		2.3122	3.3702	3.3978	3.8820
H6	2.0332	2.6101	1.0081	3.2051	2.3122		1.6739	3.9923	3.4820
H7	2.0324	3.1759	1.0102	2.4628	3.3702	1.6739		3.4470	2.5229
H8	1.9877	2.3990	3.1827	1.0094	3.3978	3.9923	3.4470		1.6757
H9	2.0270	3.0822	2.4918	1.0105	3.8820	3.4820	2.5229	1.6757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.540	C1	N3	H6	114.645
C1	N3	H7	114.417	C1	N4	H8	110.802
C1	N4	H9	114.212	N2	C1	N3	128.034
N2	C1	N4	120.107	N3	C1	N4	111.855
H6	N3	H7	112.074	H8	N4	H9	112.119

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3PW91/6-311G*

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	0.531
2	N	-0.592
3	N	-0.791
4	N	-0.781
5	H	0.259
6	H	0.337
7	H	0.344
8	H	0.355
9	H	0.337

	x	y	z	Total
	-1.116	-2.526	-0.060	2.763
CHELPG
AIM
ESP

	x	y	z
x	5.395	-0.308	0.030
y	-0.308	6.117	-0.012
z	0.030	-0.012	2.829

<r²>	72.584
(<r²>)^1/2	8.520

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)