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	hartrees
Energy at 0K	-205.327348
Energy at 298.15K	-205.334974
HF Energy	-205.327348
Nuclear repulsion energy	124.000706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3559	25.67
2	A	3730	3553	32.27
3	A	3618	3447	11.73
4	A	3613	3442	30.29
5	A	3576	3406	6.95
6	A	1773	1689	395.93
7	A	1658	1580	175.38
8	A	1644	1566	44.60
9	A	1477	1407	120.20
10	A	1198	1141	29.67
11	A	1139	1085	74.47
12	A	1103	1051	10.52
13	A	966	920	16.33
14	A	806	768	54.78
15	A	766	730	161.42
16	A	634	604	202.69
17	A	569	542	254.51
18	A	551	525	30.03
19	A	489	466	0.50
20	A	399	380	21.14
21	A	352	336	49.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	0.123	0.000
N2	-0.237	1.383	0.009
N3	-0.964	-0.903	0.074
N4	1.281	-0.368	-0.081
H5	-1.226	1.611	-0.035
H6	-1.925	-0.615	-0.041
H7	-0.739	-1.732	-0.461
H8	1.967	0.370	0.005
H9	1.479	-1.159	0.518

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2782	1.3972	1.3925	1.9154	2.0437	2.0428	2.0017	2.0391
N2	1.2782		2.4004	2.3186	1.0163	2.6163	3.1901	2.4250	3.1084
N3	1.3972	2.4004		2.3133	2.5302	1.0096	1.0114	3.1966	2.4963
N4	1.3925	2.3186	2.3133		3.1939	3.2155	2.4671	1.0112	1.0116
H5	1.9154	1.0163	2.5302	3.1939		2.3328	3.4046	3.4256	3.9106
H6	2.0437	2.6163	1.0096	3.2155	2.3328		1.6820	4.0147	3.4920
H7	2.0428	3.1901	1.0114	2.4671	3.4046	1.6820		3.4583	2.4915
H8	2.0017	2.4250	3.1966	1.0112	3.4256	4.0147	3.4583		1.6848
H9	2.0391	3.1084	2.4963	1.0116	3.9106	3.4920	2.4915	1.6848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.685	C1	N3	H6	115.288
C1	N3	H7	115.074	C1	N4	H8	111.782
C1	N4	H9	115.105	N2	C1	N3	127.531
N2	C1	N4	120.432	N3	C1	N4	112.035
H6	N3	H7	112.670	H8	N4	H9	112.802

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: wB97X-D/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	0.284
2	N	-0.544
3	N	-0.613
4	N	-0.599
5	H	0.233
6	H	0.299
7	H	0.310
8	H	0.327
9	H	0.304

	x	y	z	Total
	-1.053	-2.850	-0.033	3.039
CHELPG
AIM
ESP

	x	y	z
x	5.793	-0.276	-0.025
y	-0.276	6.987	0.001
z	-0.025	0.001	4.071

<r²>	73.140
(<r²>)^1/2	8.552

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)