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	hartrees
Energy at 0K	-205.188393
Energy at 298.15K	-205.195946
HF Energy	-205.188393
Nuclear repulsion energy	123.205662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3543	9.89
2	A	3568	3536	14.39
3	A	3466	3435	0.88
4	A	3462	3430	12.29
5	A	3406	3375	6.00
6	A	1697	1681	240.41
7	A	1590	1576	120.39
8	A	1576	1562	44.57
9	A	1414	1401	103.46
10	A	1159	1148	26.30
11	A	1107	1097	70.00
12	A	1070	1060	16.86
13	A	920	912	8.41
14	A	790	783	42.87
15	A	745	738	207.07
16	A	648	642	157.79
17	A	569	563	218.50
18	A	525	521	17.40
19	A	461	456	0.08
20	A	400	397	14.54
21	A	353	350	30.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.123	-0.001
N2	-0.153	1.403	0.013
N3	-1.017	-0.858	0.082
N4	1.262	-0.442	-0.089
H5	-1.143	1.663	-0.060
H6	-1.958	-0.497	-0.049
H7	-0.842	-1.680	-0.495
H8	1.975	0.278	0.012
H9	1.413	-1.221	0.551

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2882	1.4039	1.3999	1.9100	2.0396	2.0436	1.9963	2.0375
N2	1.2882		2.4220	2.3278	1.0269	2.6223	3.2002	2.4063	3.1029
N3	1.4039	2.4220		2.3230	2.5282	1.0167	1.0194	3.2007	2.5012
N4	1.3999	2.3278	2.3230		3.1969	3.2212	2.4746	1.0183	1.0193
H5	1.9100	1.0269	2.5282	3.1969		2.3087	3.3847	3.4123	3.9021
H6	2.0396	2.6223	1.0167	3.2212	2.3087		1.6866	4.0090	3.5000
H7	2.0436	3.2002	1.0194	2.4746	3.3847	1.6866		3.4676	2.5278
H8	1.9963	2.4063	3.2007	1.0183	3.4123	4.0090	3.4676		1.6894
H9	2.0375	3.1029	2.5012	1.0193	3.9021	3.5000	2.5278	1.6894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.675	C1	N3	H6	113.872
C1	N3	H7	114.041	C1	N4	H8	110.284
C1	N4	H9	113.821	N2	C1	N3	128.177
N2	C1	N4	119.931	N3	C1	N4	111.886
H6	N3	H7	111.857	H8	N4	H9	112.012

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: PBEPBE/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	0.295
2	N	-0.408
3	N	-0.440
4	N	-0.438
5	H	0.145
6	H	0.204
7	H	0.213
8	H	0.221
9	H	0.209

	x	y	z	Total
	-1.015	-2.460	-0.068	2.662
CHELPG
AIM
ESP

	x	y	z
x	5.931	-0.280	0.072
y	-0.280	6.489	-0.004
z	0.072	-0.004	3.010

<r²>	73.417
(<r²>)^1/2	8.568

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)