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	hartrees
Energy at 0K	-204.282605
Energy at 298.15K	-204.290169
HF Energy	-204.282605
Nuclear repulsion energy	124.064145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3523	17.88
2	A	3581	3513	24.67
3	A	3474	3408	3.92
4	A	3468	3402	22.22
5	A	3413	3348	5.63
6	A	1760	1726	254.68
7	A	1598	1568	201.95
8	A	1581	1551	26.77
9	A	1457	1430	68.97
10	A	1160	1138	28.94
11	A	1109	1088	68.12
12	A	1070	1049	9.91
13	A	964	945	13.20
14	A	795	780	39.52
15	A	760	746	236.64
16	A	640	628	175.86
17	A	566	556	250.67
18	A	530	520	19.64
19	A	460	452	0.32
20	A	414	406	20.01
21	A	371	364	23.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.118	0.000
N2	-0.160	1.393	0.015
N3	-0.998	-0.857	0.076
N4	1.250	-0.430	-0.085
H5	-1.152	1.655	-0.068
H6	-1.952	-0.510	-0.021
H7	-0.819	-1.686	-0.495
H8	1.958	0.302	-0.010
H9	1.417	-1.211	0.554

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2826	1.3859	1.3828	1.9116	2.0347	2.0358	1.9832	2.0316
N2	1.2826		2.4019	2.3068	1.0293	2.6141	3.1896	2.3823	3.0910
N3	1.3859	2.4019		2.2937	2.5210	1.0195	1.0222	3.1765	2.4868
N4	1.3828	2.3068	2.2937		3.1806	3.2031	2.4543	1.0217	1.0221
H5	1.9116	1.0293	2.5210	3.1806		2.3085	3.3846	3.3918	3.8981
H6	2.0347	2.6141	1.0195	3.2031	2.3085		1.7003	3.9932	3.4882
H7	2.0358	3.1896	1.0222	2.4543	3.3846	1.7003		3.4495	2.5144
H8	1.9832	2.3823	3.1765	1.0217	3.3918	3.9932	3.4495		1.7027
H9	2.0316	3.0910	2.4868	1.0221	3.8981	3.4882	2.5144	1.7027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.081	C1	N3	H6	114.678
C1	N3	H7	114.584	C1	N4	H8	110.229
C1	N4	H9	114.461	N2	C1	N3	128.301
N2	C1	N4	119.819	N3	C1	N4	111.876
H6	N3	H7	112.769	H8	N4	H9	112.839

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: SVWN/6-31G*

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	0.442
2	N	-0.600
3	N	-0.740
4	N	-0.738
5	H	0.274
6	H	0.336
7	H	0.340
8	H	0.350
9	H	0.336

	x	y	z	Total
	-1.059	-2.553	-0.066	2.765
CHELPG
AIM
ESP

	x	y	z
x	5.528	-0.341	0.053
y	-0.341	6.087	-0.013
z	0.053	-0.013	2.354

<r²>	72.255
(<r²>)^1/2	8.500

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)