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	hartrees
Energy at 0K	-205.168240
Energy at 298.15K	-205.175920
HF Energy	-205.168240
Nuclear repulsion energy	123.979563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3672	3532	15.50
2	A	3666	3527	21.22
3	A	3560	3425	5.60
4	A	3556	3421	17.84
5	A	3506	3373	3.41
6	A	1787	1719	278.83
7	A	1627	1565	138.43
8	A	1610	1549	26.94
9	A	1475	1418	92.40
10	A	1200	1154	26.63
11	A	1149	1105	65.31
12	A	1110	1068	12.91
13	A	962	925	11.83
14	A	831	799	45.29
15	A	795	765	204.68
16	A	682	656	154.63
17	A	590	568	201.40
18	A	543	522	14.31
19	A	476	458	0.15
20	A	401	386	14.82
21	A	363	349	41.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.121	-0.000
N2	-0.199	1.387	0.010
N3	-0.983	-0.883	0.088
N4	1.270	-0.400	-0.093
H5	-1.198	1.603	-0.038
H6	-1.925	-0.548	-0.082
H7	-0.773	-1.689	-0.495
H8	1.954	0.340	0.035
H9	1.436	-1.167	0.553

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2791	1.3947	1.3919	1.8955	2.0227	2.0225	1.9839	2.0191
N2	1.2791		2.4022	2.3153	1.0235	2.5947	3.1694	2.3939	3.0806
N3	1.3947	2.4022		2.3104	2.4985	1.0141	1.0165	3.1810	2.4787
N4	1.3919	2.3153	2.3104		3.1791	3.1980	2.4489	1.0157	1.0166
H5	1.8955	1.0235	2.4985	3.1791		2.2715	3.3507	3.3964	3.8680
H6	2.0227	2.5947	1.0141	3.1980	2.2715		1.6725	3.9806	3.4753
H7	2.0225	3.1694	1.0165	2.4489	3.3507	1.6725		3.4401	2.4999
H8	1.9839	2.3939	3.1810	1.0157	3.3964	3.9806	3.4401		1.6758
H9	2.0191	3.0806	2.4787	1.0166	3.8680	3.4753	2.4999	1.6758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.320	C1	N3	H6	113.271
C1	N3	H7	113.090	C1	N4	H8	109.990
C1	N4	H9	113.000	N2	C1	N3	127.854
N2	C1	N4	120.128	N3	C1	N4	112.014
H6	N3	H7	110.897	H8	N4	H9	111.087

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.074
2	N	-0.256
3	N	-0.161
4	N	-0.156
5	H	0.072
6	H	0.099
7	H	0.108
8	H	0.113
9	H	0.106

	x	y	z	Total
	-0.900	-2.484	-0.049	2.642
CHELPG
AIM
ESP

	x	y	z
x	5.390	-0.345	0.092
y	-0.345	5.872	0.000
z	0.092	0.000	2.608

<r²>	72.334
(<r²>)^1/2	8.505

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)