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	hartrees
Energy at 0K	-204.124051
Energy at 298.15K	-204.131602
HF Energy	-204.124051
Nuclear repulsion energy	123.369438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3714	3561	27.40
2	A	3690	3537	30.52
3	A	3583	3435	21.73
4	A	3565	3418	30.74
5	A	3401	3261	5.41
6	A	1767	1694	278.73
7	A	1683	1613	22.93
8	A	1662	1594	141.19
9	A	1457	1397	182.00
10	A	1175	1126	18.71
11	A	1136	1089	135.80
12	A	1083	1039	21.74
13	A	955	916	15.42
14	A	806	773	96.04
15	A	746	715	157.15
16	A	577	553	273.55
17	A	544	521	11.38
18	A	489	468	66.51
19	A	463	444	131.36
20	A	416	398	164.58
21	A	402	385	73.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.128	0.002
N2	-0.161	1.403	0.016
N3	-1.010	-0.852	0.027
N4	1.258	-0.425	-0.050
H5	-1.138	1.711	-0.078
H6	-1.979	-0.577	0.124
H7	-0.818	-1.758	-0.385
H8	2.006	0.259	-0.091
H9	1.439	-1.278	0.468

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2826	1.3936	1.3933	1.9404	2.0855	2.0841	2.0320	2.0789
N2	1.2826		2.4094	2.3147	1.0294	2.6899	3.2530	2.4525	3.1545
N3	1.3936	2.4094		2.3095	2.5688	1.0115	1.0132	3.2163	2.5249
N4	1.3933	2.3147	2.3095		3.2106	3.2451	2.4900	1.0140	1.0144
H5	1.9404	1.0294	2.5688	3.2106		2.4462	3.4975	3.4636	3.9848
H6	2.0855	2.6899	1.0115	3.2451	2.4462		1.7319	4.0770	3.5059
H7	2.0841	3.2530	1.0132	2.4900	3.4975	1.7319		3.4826	2.4602
H8	2.0320	2.4525	3.2163	1.0140	3.4636	4.0770	3.4826		1.7309
H9	2.0789	3.1545	2.5249	1.0144	3.9848	3.5059	2.4602	1.7309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	113.678	C1	N3	H6	119.411
C1	N3	H7	119.138	C1	N4	H8	114.224
C1	N4	H9	118.567	N2	C1	N3	128.353
N2	C1	N4	119.714	N3	C1	N4	111.932
H6	N3	H7	117.607	H8	N4	H9	117.149

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: M06-2X/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	0.711
2	N	-0.637
3	N	-0.793
4	N	-0.769
5	H	0.234
6	H	0.311
7	H	0.315
8	H	0.326
9	H	0.302

	x	y	z	Total
	-1.168	-2.930	0.134	3.157
CHELPG
AIM
ESP

	x	y	z
x	4.620	-0.448	-0.048
y	-0.448	5.376	-0.059
z	-0.048	-0.059	1.414

<r²>	73.170
(<r²>)^1/2	8.554

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)