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	hartrees
Energy at 0K	-205.218914
Energy at 298.15K	-205.226410
HF Energy	-205.218914
Nuclear repulsion energy	123.400566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3553	17.30
2	A	3571	3547	21.90
3	A	3469	3447	2.44
4	A	3465	3443	15.99
5	A	3413	3391	8.19
6	A	1675	1664	284.44
7	A	1583	1573	102.05
8	A	1570	1560	51.44
9	A	1406	1396	119.16
10	A	1147	1140	23.32
11	A	1095	1088	70.74
12	A	1059	1052	18.79
13	A	920	914	11.14
14	A	764	759	37.21
15	A	727	723	119.80
16	A	617	613	159.88
17	A	554	550	219.47
18	A	522	519	18.89
19	A	461	458	0.12
20	A	400	398	15.08
21	A	340	337	37.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.121	-0.000
N2	-0.205	1.394	0.012
N3	-0.986	-0.887	0.079
N4	1.277	-0.393	-0.085
H5	-1.200	1.628	-0.054
H6	-1.938	-0.562	-0.053
H7	-0.783	-1.723	-0.463
H8	1.973	0.338	0.029
H9	1.457	-1.202	0.504

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2872	1.3995	1.3951	1.9167	2.0386	2.0492	2.0029	2.0440
N2	1.2872		2.4119	2.3232	1.0244	2.6143	3.2057	2.4202	3.1213
N3	1.3995	2.4119		2.3217	2.5279	1.0146	1.0171	3.2030	2.4995
N4	1.3951	2.3232	2.3217		3.1969	3.2192	2.4811	1.0163	1.0167
H5	1.9167	1.0244	2.5279	3.1969		2.3115	3.4021	3.4261	3.9218
H6	2.0386	2.6143	1.0146	3.2192	2.3115		1.6881	4.0142	3.4993
H7	2.0492	3.2057	1.0171	2.4811	3.4021	1.6881		3.4770	2.4952
H8	2.0029	2.4202	3.2030	1.0163	3.4261	4.0142	3.4770		1.6924
H9	2.0440	3.1213	2.4995	1.0167	3.9218	3.4993	2.4952	1.6924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.527	C1	N3	H6	114.282
C1	N3	H7	115.067	C1	N4	H8	111.345
C1	N4	H9	114.982	N2	C1	N3	127.674
N2	C1	N4	119.971	N3	C1	N4	112.351
H6	N3	H7	112.375	H8	N4	H9	112.699

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: PBEPBE/aug-cc-pVTZ

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	0.430
2	N	-0.496
3	N	-0.181
4	N	-0.139
5	H	0.076
6	H	0.072
7	H	0.074
8	H	0.110
9	H	0.056

	x	y	z	Total
	-0.807	-2.687	-0.051	2.806
CHELPG
AIM
ESP

	x	y	z
x	7.273	-0.189	0.007
y	-0.189	7.982	0.015
z	0.007	0.015	4.880

<r²>	73.815
(<r²>)^1/2	8.592

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)