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	hartrees
Energy at 0K	-205.269504
Energy at 298.15K	-205.277200
HF Energy	-205.269504
Nuclear repulsion energy	123.972667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3684	3489	18.03
2	A	3678	3483	25.84
3	A	3578	3389	14.38
4	A	3570	3380	22.40
5	A	3520	3334	3.39
6	A	1813	1717	307.19
7	A	1678	1589	149.01
8	A	1661	1573	38.75
9	A	1488	1409	112.51
10	A	1218	1154	27.58
11	A	1157	1095	65.45
12	A	1124	1065	12.55
13	A	967	916	9.73
14	A	854	808	54.67
15	A	811	768	292.85
16	A	698	661	190.62
17	A	605	573	212.73
18	A	551	522	14.35
19	A	485	459	0.14
20	A	397	376	3.80
21	A	371	351	56.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.125	0.000
N2	-0.202	1.386	0.010
N3	-0.981	-0.885	0.083
N4	1.270	-0.399	-0.089
H5	-1.195	1.613	-0.038
H6	-1.929	-0.560	-0.060
H7	-0.771	-1.689	-0.499
H8	1.957	0.339	0.013
H9	1.440	-1.163	0.556

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2751	1.3978	1.3943	1.8980	2.0298	2.0256	1.9871	2.0233
N2	1.2751		2.4029	2.3165	1.0199	2.6025	3.1683	2.3994	3.0811
N3	1.3978	2.4029		2.3101	2.5108	1.0118	1.0137	3.1839	2.4828
N4	1.3943	2.3165	2.3101		3.1832	3.2032	2.4491	1.0132	1.0139
H5	1.8980	1.0199	2.5108	3.1832		2.2936	3.3609	3.4002	3.8736
H6	2.0298	2.6025	1.0118	3.2032	2.2936		1.6754	3.9887	3.4773
H7	2.0256	3.1683	1.0137	2.4491	3.3609	1.6754		3.4372	2.5056
H8	1.9871	2.3994	3.1839	1.0132	3.4002	3.9887	3.4372		1.6788
H9	2.0233	3.0811	2.4828	1.0139	3.8736	3.4773	2.5056	1.6788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.100	C1	N3	H6	113.823
C1	N3	H7	113.320	C1	N4	H8	110.251
C1	N4	H9	113.381	N2	C1	N3	127.991
N2	C1	N4	120.345	N3	C1	N4	111.662
H6	N3	H7	111.620	H8	N4	H9	111.826

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: M06-2X/6-31G*

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	0.546
2	N	-0.645
3	N	-0.787
4	N	-0.782
5	H	0.282
6	H	0.340
7	H	0.348
8	H	0.357
9	H	0.341

	x	y	z	Total
	-1.023	-2.408	-0.054	2.617
CHELPG
AIM
ESP

	x	y	z
x	5.146	-0.387	0.042
y	-0.387	5.835	-0.015
z	0.042	-0.015	2.322

<r²>	72.561
(<r²>)^1/2	8.518

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)