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	hartrees
Energy at 0K	-204.169424
Energy at 298.15K	-204.177345
HF Energy	-204.169424
Nuclear repulsion energy	125.238390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3910	3536	13.93
2	A	3903	3530	20.43
3	A	3810	3446	13.00
4	A	3802	3439	19.40
5	A	3766	3406	4.08
6	A	1915	1732	376.72
7	A	1840	1664	172.12
8	A	1814	1641	70.82
9	A	1589	1437	141.04
10	A	1320	1194	42.70
11	A	1243	1125	51.34
12	A	1209	1093	37.09
13	A	1005	909	11.72
14	A	916	828	79.59
15	A	889	804	279.65
16	A	733	663	192.89
17	A	643	581	237.04
18	A	588	532	19.59
19	A	517	467	0.43
20	A	424	384	24.85
21	A	384	347	61.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.125	-0.000
N2	-0.227	1.365	0.008
N3	-0.964	-0.888	0.077
N4	1.271	-0.373	-0.083
H5	-1.202	1.586	-0.026
H6	-1.903	-0.592	-0.052
H7	-0.747	-1.692	-0.468
H8	1.947	0.351	0.012
H9	1.453	-1.138	0.528

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2573	1.3878	1.3849	1.8805	2.0174	2.0129	1.9778	2.0094
N2	1.2573		2.3711	2.2965	1.0002	2.5771	3.1371	2.3988	3.0588
N3	1.3878	2.3711		2.2992	2.4874	0.9935	0.9949	3.1636	2.4710
N4	1.3849	2.2965	2.2992		3.1558	3.1823	2.4418	0.9944	0.9955
H5	1.8805	1.0002	2.4874	3.1558		2.2880	3.3388	3.3826	3.8437
H6	2.0174	2.5771	0.9935	3.1823	2.2880		1.6491	3.9641	3.4494
H7	2.0129	3.1371	0.9949	2.4418	3.3388	1.6491		3.4147	2.4776
H8	1.9778	2.3988	3.1636	0.9944	3.3826	3.9641	3.4147		1.6507
H9	2.0094	3.0588	2.4710	0.9955	3.8437	3.4494	2.4776	1.6507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.313	C1	N3	H6	114.807
C1	N3	H7	114.296	C1	N4	H8	111.401
C1	N4	H9	114.160	N2	C1	N3	127.315
N2	C1	N4	120.645	N3	C1	N4	112.038
H6	N3	H7	112.065	H8	N4	H9	112.103

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HF/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	0.710
2	N	-0.689
3	N	-0.876
4	N	-0.855
5	H	0.273
6	H	0.353
7	H	0.361
8	H	0.372
9	H	0.351

	x	y	z	Total
	-1.051	-2.711	-0.021	2.907
CHELPG
AIM
ESP

	x	y	z
x	4.728	-0.396	0.037
y	-0.396	5.579	-0.013
z	0.037	-0.013	2.670

<r²>	71.810
(<r²>)^1/2	8.474

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)