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	hartrees
Energy at 0K	-205.308706
Energy at 298.15K	-205.316292
HF Energy	-205.308706
Nuclear repulsion energy	123.373762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3595	3543	7.62
2	A	3589	3538	12.11
3	A	3484	3434	0.57
4	A	3480	3431	9.72
5	A	3420	3371	6.94
6	A	1702	1677	236.71
7	A	1616	1593	113.39
8	A	1601	1578	44.47
9	A	1420	1400	115.41
10	A	1175	1158	28.98
11	A	1125	1109	63.44
12	A	1081	1065	26.27
13	A	915	902	7.09
14	A	798	787	47.58
15	A	753	742	220.43
16	A	658	649	154.51
17	A	576	568	209.09
18	A	532	525	17.07
19	A	469	462	0.09
20	A	401	395	14.02
21	A	351	346	33.89

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.124	-0.001
N2	-0.168	1.400	0.012
N3	-1.009	-0.867	0.083
N4	1.267	-0.430	-0.089
H5	-1.158	1.647	-0.054
H6	-1.947	-0.515	-0.058
H7	-0.824	-1.683	-0.490
H8	1.971	0.292	0.019
H9	1.421	-1.206	0.545

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2853	1.4048	1.4003	1.9041	2.0347	2.0390	1.9939	2.0327
N2	1.2853		2.4185	2.3273	1.0222	2.6147	3.1921	2.4083	3.0982
N3	1.4048	2.4185		2.3242	2.5214	1.0121	1.0146	3.1975	2.4968
N4	1.4003	2.3273	2.3242		3.1924	3.2159	2.4714	1.0134	1.0145
H5	1.9041	1.0222	2.5214	3.1924		2.3010	3.3748	3.4096	3.8918
H6	2.0347	2.6147	1.0121	3.2159	2.3010		1.6773	4.0008	3.4911
H7	2.0390	3.1921	1.0146	2.4714	3.3748	1.6773		3.4603	2.5183
H8	1.9939	2.4083	3.1975	1.0134	3.4096	4.0008	3.4603		1.6802
H9	2.0327	3.0982	2.4968	1.0145	3.8918	3.4911	2.5183	1.6802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.114	C1	N3	H6	114.550
C1	N3	H7	114.906	C1	N4	H8	111.154
C1	N4	H9	114.533	N2	C1	N3	127.925
N2	C1	N4	120.329	N3	C1	N4	111.743
H6	N3	H7	112.307	H8	N4	H9	112.439

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B97D3/6-311G**

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	0.308
2	N	-0.417
3	N	-0.443
4	N	-0.440
5	H	0.146
6	H	0.204
7	H	0.212
8	H	0.221
9	H	0.208

	x	y	z	Total
	-0.978	-2.471	-0.064	2.658
CHELPG
AIM
ESP

	x	y	z
x	5.850	-0.289	0.066
y	-0.289	6.422	-0.003
z	0.066	-0.003	2.996

<r²>	73.226
(<r²>)^1/2	8.557

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)