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	hartrees
Energy at 0K	-205.327366
Energy at 298.15K	-205.334914
HF Energy	-205.327366
Nuclear repulsion energy	123.501448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3553	11.43
2	A	3601	3549	16.84
3	A	3494	3443	1.84
4	A	3489	3439	14.42
5	A	3428	3378	8.21
6	A	1690	1666	267.82
7	A	1617	1594	116.79
8	A	1602	1579	53.56
9	A	1411	1390	126.57
10	A	1169	1152	24.56
11	A	1112	1096	65.88
12	A	1073	1057	30.05
13	A	914	900	9.74
14	A	781	770	34.05
15	A	738	728	194.70
16	A	637	628	167.77
17	A	566	558	226.02
18	A	531	523	26.57
19	A	471	464	0.22
20	A	402	397	15.00
21	A	345	340	36.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.123	-0.001
N2	-0.177	1.397	0.013
N3	-1.003	-0.870	0.078
N4	1.268	-0.419	-0.084
H5	-1.164	1.646	-0.058
H6	-1.948	-0.530	-0.037
H7	-0.821	-1.697	-0.479
H8	1.976	0.298	0.010
H9	1.434	-1.210	0.527

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2839	1.4022	1.3963	1.9086	2.0396	2.0465	1.9993	2.0392
N2	1.2839		2.4130	2.3231	1.0207	2.6170	3.1976	2.4170	3.1076
N3	1.4022	2.4130		2.3209	2.5248	1.0107	1.0133	3.2002	2.5012
N4	1.3963	2.3231	2.3209		3.1914	3.2182	2.4805	1.0121	1.0130
H5	1.9086	1.0207	2.5248	3.1914		2.3129	3.3868	3.4180	3.9056
H6	2.0396	2.6170	1.0107	3.2182	2.3129		1.6812	4.0103	3.4952
H7	2.0465	3.1976	1.0133	2.4805	3.3868	1.6812		3.4701	2.5167
H8	1.9993	2.4170	3.2002	1.0121	3.4180	4.0103	3.4701		1.6844
H9	2.0392	3.1076	2.5012	1.0130	3.9056	3.4952	2.5167	1.6844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.316	C1	N3	H6	114.436
C1	N3	H7	114.875	C1	N4	H8	111.222
C1	N4	H9	114.712	N2	C1	N3	127.821
N2	C1	N4	120.108	N3	C1	N4	112.064
H6	N3	H7	112.336	H8	N4	H9	112.554

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B97D3/TZVP

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	0.033
2	N	-0.314
3	N	-0.375
4	N	-0.374
5	H	0.152
6	H	0.213
7	H	0.219
8	H	0.231
9	H	0.215

	x	y	z	Total
	-1.011	-2.633	-0.057	2.821
CHELPG
AIM
ESP

	x	y	z
x	6.103	-0.265	0.040
y	-0.265	6.934	0.004
z	0.040	0.004	3.676

<r²>	73.459
(<r²>)^1/2	8.571

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)