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	hartrees
Energy at 0K	-38.366440
Energy at 298.15K	-38.374031
HF Energy	-38.366440
Nuclear repulsion energy	69.313896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3520	10.07
2	A	3643	3518	14.77
3	A	3535	3414	1.41
4	A	3532	3411	18.06
5	A	3485	3366	7.63
6	A	1739	1679	288.60
7	A	1655	1598	154.74
8	A	1634	1578	46.15
9	A	1445	1396	121.19
10	A	1194	1153	31.92
11	A	1138	1099	57.46
12	A	1097	1059	24.12
13	A	923	891	11.28
14	A	835	806	75.36
15	A	783	756	267.53
16	A	689	666	172.80
17	A	593	572	195.79
18	A	528	510	15.83
19	A	465	449	0.09
20	A	391	377	23.85
21	A	355	343	41.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.125	-0.001
N2	-0.175	1.413	0.011
N3	-1.014	-0.881	0.085
N4	1.281	-0.433	-0.091
H5	-1.174	1.649	-0.046
H6	-1.958	-0.522	-0.051
H7	-0.827	-1.679	-0.525
H8	1.981	0.303	0.007
H9	1.434	-1.189	0.580

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2978	1.4200	1.4142	1.9146	2.0479	2.0460	2.0043	2.0405
N2	1.2978		2.4439	2.3530	1.0276	2.6317	3.2048	2.4247	3.1112
N3	1.4200	2.4439		2.3446	2.5387	1.0196	1.0216	3.2213	2.5162
N4	1.4142	2.3530	2.3446		3.2187	3.2403	2.4861	1.0205	1.0217
H5	1.9146	1.0276	2.5387	3.2187		2.3081	3.3802	3.4299	3.9041
H6	2.0479	2.6317	1.0196	3.2403	2.3081		1.6865	4.0247	3.5142
H7	2.0460	3.2048	1.0216	2.4861	3.3802	1.6865		3.4772	2.5631
H8	2.0043	2.4247	3.2213	1.0205	3.4299	4.0247	3.4772		1.6887
H9	2.0405	3.1112	2.5162	1.0217	3.9041	3.5142	2.5631	1.6887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.297	C1	N3	H6	113.141
C1	N3	H7	112.841	C1	N4	H8	109.769
C1	N4	H9	112.801	N2	C1	N3	128.050
N2	C1	N4	120.311	N3	C1	N4	111.634
H6	N3	H7	111.436	H8	N4	H9	111.565

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3LYP/CEP-31G*

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	-0.513
2	N	-0.088
3	N	-0.407
4	N	-0.418
5	H	0.226
6	H	0.294
7	H	0.304
8	H	0.310
9	H	0.293

	x	y	z	Total
	-1.086	-2.490	-0.057	2.717
CHELPG
AIM
ESP

	x	y	z
x	5.434	-0.333	-0.035
y	-0.333	6.224	-0.029
z	-0.035	-0.029	3.023

<r²>	62.918
(<r²>)^1/2	7.932

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)