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	hartrees
Energy at 0K	-205.323203
Energy at 298.15K	-205.330885
HF Energy	-205.323203
Nuclear repulsion energy	124.455810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3553	9.42
2	A	3698	3545	14.23
3	A	3599	3450	5.65
4	A	3592	3444	13.98
5	A	3536	3389	6.69
6	A	1789	1715	294.05
7	A	1694	1623	152.20
8	A	1676	1607	49.07
9	A	1480	1419	117.20
10	A	1215	1164	30.27
11	A	1149	1101	69.03
12	A	1122	1076	18.01
13	A	960	920	12.26
14	A	838	803	46.24
15	A	797	764	254.28
16	A	674	647	181.37
17	A	591	567	241.67
18	A	544	521	18.17
19	A	473	454	0.13
20	A	409	392	22.67
21	A	368	353	35.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.123	-0.000
N2	-0.178	1.385	0.012
N3	-0.991	-0.866	0.078
N4	1.258	-0.417	-0.085
H5	-1.160	1.635	-0.051
H6	-1.934	-0.535	-0.034
H7	-0.805	-1.675	-0.493
H8	1.957	0.304	-0.001
H9	1.424	-1.181	0.551

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2720	1.3908	1.3874	1.8953	2.0272	2.0245	1.9818	2.0201
N2	1.2720		2.3945	2.3062	1.0149	2.6022	3.1643	2.3929	3.0726
N3	1.3908	2.3945		2.2996	2.5097	1.0056	1.0076	3.1724	2.4809
N4	1.3874	2.3062	2.2996		3.1710	3.1948	2.4506	1.0070	1.0080
H5	1.8953	1.0149	2.5097	3.1710		2.3034	3.3580	3.3890	3.8683
H6	2.0272	2.6022	1.0056	3.1948	2.3034		1.6695	3.9801	3.4691
H7	2.0245	3.1643	1.0076	2.4506	3.3580	1.6695		3.4326	2.5101
H8	1.9818	2.3929	3.1724	1.0070	3.3890	3.9801	3.4326		1.6712
H9	2.0201	3.0726	2.4809	1.0080	3.8683	3.4691	2.5101	1.6712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.452	C1	N3	H6	114.589
C1	N3	H7	114.201	C1	N4	H8	110.718
C1	N4	H9	114.047	N2	C1	N3	128.065
N2	C1	N4	120.204	N3	C1	N4	111.727
H6	N3	H7	112.047	H8	N4	H9	112.076

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B1B95/6-311G*

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	0.523
2	N	-0.584
3	N	-0.788
4	N	-0.779
5	H	0.258
6	H	0.336
7	H	0.344
8	H	0.354
9	H	0.336

	x	y	z	Total
	-1.091	-2.503	-0.055	2.731
CHELPG
AIM
ESP

	x	y	z
x	5.348	-0.321	0.035
y	-0.321	6.053	-0.012
z	0.035	-0.012	2.810

<r²>	72.208
(<r²>)^1/2	8.498

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)