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	hartrees
Energy at 0K	-204.316009
Energy at 298.15K	-204.323472
HF Energy	-204.316009
Nuclear repulsion energy	124.060119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3568	32.37
2	A	3613	3559	37.95
3	A	3497	3444	6.22
4	A	3491	3439	34.17
5	A	3455	3404	8.27
6	A	1729	1704	365.14
7	A	1570	1546	250.13
8	A	1552	1528	25.83
9	A	1433	1412	70.29
10	A	1133	1116	24.07
11	A	1082	1066	69.66
12	A	1041	1025	8.96
13	A	962	947	18.71
14	A	752	741	33.48
15	A	727	716	124.27
16	A	593	585	231.34
17	A	529	521	93.25
18	A	523	516	172.30
19	A	461	454	0.12
20	A	404	398	35.07
21	A	357	351	31.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.116	0.000
N2	-0.191	1.389	0.014
N3	-0.982	-0.872	0.066
N4	1.259	-0.401	-0.075
H5	-1.184	1.637	-0.074
H6	-1.947	-0.552	0.018
H7	-0.798	-1.718	-0.474
H8	1.967	0.333	-0.023
H9	1.451	-1.211	0.515

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2846	1.3837	1.3785	1.9185	2.0435	2.0500	1.9951	2.0446
N2	1.2846		2.3961	2.3053	1.0273	2.6176	3.2035	2.4028	3.1158
N3	1.3837	2.3961		2.2949	2.5208	1.0182	1.0208	3.1870	2.4977
N4	1.3785	2.3053	2.2949		3.1814	3.2116	2.4753	1.0205	1.0203
H5	1.9185	1.0273	2.5208	3.1814		2.3195	3.4008	3.4105	3.9244
H6	2.0435	2.6176	1.0182	3.2116	2.3195		1.7101	4.0133	3.4976
H7	2.0500	3.2035	1.0208	2.4753	3.4008	1.7101		3.4719	2.5088
H8	1.9951	2.4028	3.1870	1.0205	3.4105	4.0133	3.4719		1.7142
H9	2.0446	3.1158	2.4977	1.0203	3.9244	3.4976	2.5088	1.7142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.679	C1	N3	H6	115.767
C1	N3	H7	116.168	C1	N4	H8	111.666
C1	N4	H9	116.140	N2	C1	N3	127.758
N2	C1	N4	119.872	N3	C1	N4	112.367
H6	N3	H7	114.013	H8	N4	H9	114.270

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: LSDA/6-31+G**

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	0.174
2	N	-0.518
3	N	-0.586
4	N	-0.568
5	H	0.240
6	H	0.304
7	H	0.314
8	H	0.331
9	H	0.310

	x	y	z	Total
	-1.056	-2.919	-0.055	3.105
CHELPG
AIM
ESP

	x	y	z
x	6.370	-0.203	-0.004
y	-0.203	7.471	0.011
z	-0.004	0.011	4.359

<r²>	73.139
(<r²>)^1/2	8.552

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: LSDA/6-31+G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)