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	hartrees
Energy at 0K	-205.338012
Energy at 298.15K	-205.345673
HF Energy	-205.338012
Nuclear repulsion energy	124.388732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3717	3549	17.45
2	A	3712	3544	24.15
3	A	3605	3442	7.02
4	A	3601	3438	23.80
5	A	3553	3392	2.56
6	A	1782	1701	275.95
7	A	1648	1573	123.59
8	A	1633	1559	41.05
9	A	1477	1410	108.96
10	A	1198	1144	23.00
11	A	1142	1090	73.89
12	A	1105	1055	10.75
13	A	962	918	8.82
14	A	822	785	46.16
15	A	787	751	171.96
16	A	662	632	163.60
17	A	586	560	231.28
18	A	543	518	15.70
19	A	476	454	0.08
20	A	411	393	13.65
21	A	363	347	39.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.122	0.000
N2	-0.223	1.380	0.010
N3	-0.966	-0.894	0.081
N4	1.273	-0.376	-0.088
H5	-1.216	1.589	-0.040
H6	-1.912	-0.584	-0.070
H7	-0.744	-1.711	-0.466
H8	1.949	0.362	0.033
H9	1.454	-1.162	0.517

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2747	1.3907	1.3876	1.8934	2.0213	2.0250	1.9831	2.0214
N2	1.2747		2.3930	2.3089	1.0155	2.5918	3.1703	2.3987	3.0874
N3	1.3907	2.3930		2.3045	2.4978	1.0065	1.0085	3.1744	2.4735
N4	1.3876	2.3089	2.3045		3.1711	3.1918	2.4481	1.0081	1.0085
H5	1.8934	1.0155	2.4978	3.1711		2.2822	3.3603	3.3947	3.8736
H6	2.0213	2.5918	1.0065	3.1918	2.2822		1.6702	3.9765	3.4651
H7	2.0250	3.1703	1.0085	2.4481	3.3603	1.6702		3.4348	2.4694
H8	1.9831	2.3987	3.1744	1.0081	3.3947	3.9765	3.4348		1.6745
H9	2.0214	3.0874	2.4735	1.0085	3.8736	3.4651	2.4694	1.6745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.030	C1	N3	H6	113.996
C1	N3	H7	114.191	C1	N4	H8	110.745
C1	N4	H9	114.119	N2	C1	N3	127.688
N2	C1	N4	120.226	N3	C1	N4	112.083
H6	N3	H7	111.971	H8	N4	H9	112.272

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.428
2	N	-0.569
3	N	-0.599
4	N	-0.577
5	H	0.221
6	H	0.270
7	H	0.273
8	H	0.281
9	H	0.270

	x	y	z	Total
	-0.805	-2.618	-0.041	2.739
CHELPG
AIM
ESP

	x	y	z
x	5.486	-0.350	0.057
y	-0.350	5.973	-0.002
z	0.057	-0.002	2.860

<r²>	72.001
(<r²>)^1/2	8.485

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)