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	hartrees
Energy at 0K	-204.220129
Energy at 298.15K	-204.227578
HF Energy	-204.220129
Nuclear repulsion energy	123.113060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3519	13.98
2	A	3626	3498	17.23
3	A	3523	3399	7.97
4	A	3502	3379	11.75
5	A	3351	3233	15.60
6	A	1730	1669	206.39
7	A	1680	1621	49.87
8	A	1664	1606	99.35
9	A	1435	1385	174.00
10	A	1174	1133	18.53
11	A	1136	1096	127.08
12	A	1083	1045	31.45
13	A	931	898	11.32
14	A	796	768	59.65
15	A	729	704	144.77
16	A	575	555	257.97
17	A	533	515	14.24
18	A	475	458	29.87
19	A	440	425	201.22
20	A	391	377	33.92
21	A	380	367	152.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.127	0.001
N2	-0.112	1.411	0.018
N3	-1.040	-0.823	0.034
N4	1.246	-0.469	-0.057
H5	-1.083	1.745	-0.085
H6	-1.998	-0.505	0.106
H7	-0.885	-1.723	-0.408
H8	2.009	0.199	-0.088
H9	1.402	-1.304	0.500

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2876	1.3964	1.3972	1.9402	2.0821	2.0833	2.0290	2.0752
N2	1.2876		2.4189	2.3200	1.0319	2.6897	3.2550	2.4448	3.1451
N3	1.3964	2.4189		2.3148	2.5718	1.0120	1.0142	3.2180	2.5315
N4	1.3972	2.3200	2.3148		3.2134	3.2481	2.4966	1.0149	1.0159
H5	1.9402	1.0319	2.5718	3.2134		2.4372	3.4886	3.4567	3.9764
H6	2.0821	2.6897	1.0120	3.2481	2.4372		1.7280	4.0730	3.5142
H7	2.0833	3.2550	1.0142	2.4966	3.4886	1.7280		3.4884	2.4954
H8	2.0290	2.4448	3.2180	1.0149	3.4567	4.0730	3.4884		1.7246
H9	2.0752	3.1451	2.5315	1.0159	3.9764	3.5142	2.4954	1.7246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	113.074	C1	N3	H6	118.786
C1	N3	H7	118.734	C1	N4	H8	113.582
C1	N4	H9	117.759	N2	C1	N3	128.589
N2	C1	N4	119.504	N3	C1	N4	111.908
H6	N3	H7	117.035	H8	N4	H9	116.258

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3LYP/3-21G

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	0.707
2	N	-0.630
3	N	-0.752
4	N	-0.731
5	H	0.219
6	H	0.294
7	H	0.299
8	H	0.308
9	H	0.287

	x	y	z	Total
	-1.218	-2.780	0.095	3.036
CHELPG
AIM
ESP

	x	y	z
x	4.807	-0.405	-0.033
y	-0.405	5.495	-0.060
z	-0.033	-0.060	1.478

<r²>	73.314
(<r²>)^1/2	8.562

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)