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	hartrees
Energy at 0K	-204.124052
Energy at 298.15K	-204.131593
HF Energy	-204.124052
Nuclear repulsion energy	123.368832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3518	27.37
2	A	3688	3493	30.45
3	A	3583	3393	21.91
4	A	3564	3376	30.48
5	A	3400	3221	5.41
6	A	1767	1673	278.50
7	A	1683	1594	23.44
8	A	1662	1575	140.56
9	A	1457	1380	182.10
10	A	1175	1113	18.43
11	A	1136	1076	135.96
12	A	1084	1026	21.83
13	A	955	905	15.42
14	A	806	764	95.36
15	A	746	707	158.43
16	A	578	547	273.65
17	A	544	515	11.36
18	A	489	463	66.95
19	A	463	438	132.02
20	A	416	394	164.15
21	A	403	381	72.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.128	0.002
N2	-0.164	1.402	0.016
N3	-1.009	-0.854	0.027
N4	1.259	-0.423	-0.050
H5	-1.142	1.709	-0.078
H6	-1.977	-0.581	0.124
H7	-0.815	-1.760	-0.384
H8	2.006	0.262	-0.091
H9	1.441	-1.275	0.469

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2826	1.3936	1.3933	1.9405	2.0854	2.0843	2.0320	2.0786
N2	1.2826		2.4093	2.3150	1.0294	2.6893	3.2531	2.4531	3.1541
N3	1.3936	2.4093		2.3094	2.5687	1.0115	1.0132	3.2164	2.5245
N4	1.3933	2.3150	2.3094		3.2108	3.2450	2.4902	1.0141	1.0145
H5	1.9405	1.0294	2.5687	3.2108		2.4457	3.4975	3.4641	3.9844
H6	2.0854	2.6893	1.0115	3.2450	2.4457		1.7318	4.0769	3.5054
H7	2.0843	3.2531	1.0132	2.4902	3.4975	1.7318		3.4830	2.4604
H8	2.0320	2.4531	3.2164	1.0141	3.4641	4.0769	3.4830		1.7307
H9	2.0786	3.1541	2.5245	1.0145	3.9844	3.5054	2.4604	1.7307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	113.690	C1	N3	H6	119.395
C1	N3	H7	119.146	C1	N4	H8	114.227
C1	N4	H9	118.533	N2	C1	N3	128.332
N2	C1	N4	119.742	N3	C1	N4	111.926
H6	N3	H7	117.601	H8	N4	H9	117.123

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: M06-2X/3-21G*

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	0.711
2	N	-0.637
3	N	-0.792
4	N	-0.769
5	H	0.234
6	H	0.311
7	H	0.315
8	H	0.326
9	H	0.302

	x	y	z	Total
	-1.163	-2.930	0.134	3.155
CHELPG
AIM
ESP

	x	y	z
x	4.622	-0.449	-0.047
y	-0.449	5.374	-0.059
z	-0.047	-0.059	1.415

<r²>	73.171
(<r²>)^1/2	8.554

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)