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	hartrees
Energy at 0K	-204.218008
Energy at 298.15K	-204.225450
HF Energy	-204.218008
Nuclear repulsion energy	123.604805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3688	20.49
2	A	3685	3685	38.08
3	A	3547	3547	9.25
4	A	3540	3540	30.36
5	A	3408	3408	11.09
6	A	1740	1740	306.95
7	A	1613	1613	90.27
8	A	1597	1597	193.43
9	A	1476	1476	92.05
10	A	1128	1128	5.38
11	A	1078	1078	131.17
12	A	1037	1037	16.21
13	A	976	976	16.45
14	A	753	753	110.32
15	A	734	734	137.13
16	A	571	571	284.85
17	A	525	525	20.81
18	A	477	477	85.89
19	A	457	457	193.03
20	A	432	432	86.98
21	A	360	360	29.97

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	0.117	0.002
N2	-0.124	1.407	0.019
N3	-1.028	-0.822	0.013
N4	1.240	-0.447	-0.033
H5	-1.089	1.749	-0.110
H6	-1.982	-0.527	0.189
H7	-0.877	-1.752	-0.367
H8	2.005	0.215	-0.124
H9	1.419	-1.345	0.406

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2949	1.3821	1.3750	1.9578	2.0788	2.0911	2.0249	2.0864
N2	1.2949		2.4051	2.3022	1.0320	2.6865	3.2700	2.4441	3.1785
N3	1.3821	2.4051		2.2994	2.5743	1.0136	1.0161	3.2083	2.5336
N4	1.3750	2.3022	2.2994		3.2020	3.2302	2.5089	1.0157	1.0153
H5	1.9578	1.0320	2.5743	3.2020		2.4624	3.5166	3.4534	4.0161
H6	2.0788	2.6865	1.0136	3.2302	2.4624		1.7414	4.0669	3.5048
H7	2.0911	3.2700	1.0161	2.5089	3.5166	1.7414		3.4972	2.4568
H8	2.0249	2.4441	3.2083	1.0157	3.4534	4.0669	3.4972		1.7483
H9	2.0864	3.1785	2.5336	1.0153	4.0161	3.5048	2.4568	1.7483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	114.094	C1	N3	H6	119.599
C1	N3	H7	120.608	C1	N4	H8	114.943
C1	N4	H9	120.845	N2	C1	N3	127.871
N2	C1	N4	119.112	N3	C1	N4	113.018
H6	N3	H7	118.178	H8	N4	H9	118.820

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	0.402
2	N	-0.496
3	N	-0.739
4	N	-0.725
5	H	0.242
6	H	0.330
7	H	0.326
8	H	0.341
9	H	0.318

	x	y	z	Total
	-1.160	-3.310	0.056	3.508
CHELPG
AIM
ESP

	x	y	z
x	5.397	-0.336	-0.055
y	-0.336	6.156	-0.022
z	-0.055	-0.022	1.861

<r²>	73.031
(<r²>)^1/2	8.546

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)