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	hartrees
Energy at 0K	-202.567544
Energy at 298.15K	-202.574553
HF Energy	-202.567544
Nuclear repulsion energy	117.890895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3314	2.31
2	A	3576	3308	1.89
3	A	3385	3131	5.91
4	A	3378	3125	1.14
5	A	3276	3031	33.35
6	A	1759	1627	6.94
7	A	1737	1607	26.31
8	A	1669	1544	48.50
9	A	1475	1365	61.54
10	A	1239	1147	1.94
11	A	1204	1114	34.89
12	A	1143	1057	12.96
13	A	926	857	45.73
14	A	832	770	22.47
15	A	750	693	249.60
16	A	708	655	161.67
17	A	520	481	69.77
18	A	462	428	5.99
19	A	416	385	3.56
20	A	338	313	65.01
21	A	304	281	10.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.136	-0.002
N2	0.043	1.476	0.011
N3	-1.179	-0.765	0.123
N4	1.250	-0.629	-0.126
H5	-1.000	1.788	-0.019
H6	-2.034	-0.256	-0.260
H7	-1.027	-1.603	-0.520
H8	2.034	0.054	0.109
H9	1.268	-1.372	0.641

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.3416	1.4830	1.4773	1.9274	2.0802	2.0815	2.0459	2.0770
N2	1.3416		2.5554	2.4308	1.0893	2.7187	3.3033	2.4481	3.1638
N3	1.4830	2.5554		2.4457	2.5632	1.0664	1.0674	3.3155	2.5738
N4	1.4773	2.4308	2.4457		3.3042	3.3081	2.5083	1.0660	1.0681
H5	1.9274	1.0893	2.5632	3.3042		2.3036	3.4280	3.4965	3.9452
H6	2.0802	2.7187	1.0664	3.3081	2.3036		1.7014	4.0963	3.6002
H7	2.0815	3.3033	1.0674	2.5083	3.4280	1.7014		3.5375	2.5830
H8	2.0459	2.4481	3.3155	1.0660	3.4965	4.0963	3.5375		1.7039
H9	2.0770	3.1638	2.5738	1.0681	3.9452	3.6002	2.5830	1.7039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	104.437	C1	N3	H6	108.258
C1	N3	H7	108.304	C1	N4	H8	105.971
C1	N4	H9	108.295	N2	C1	N3	129.501
N2	C1	N4	119.076	N3	C1	N4	111.408
H6	N3	H7	105.765	H8	N4	H9	105.962

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: BLYP/STO-3G

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	0.187
2	N	-0.320
3	N	-0.351
4	N	-0.351
5	H	0.123
6	H	0.172
7	H	0.179
8	H	0.187
9	H	0.175

	x	y	z	Total
	-1.056	-1.625	-0.079	1.939
CHELPG
AIM
ESP

	x	y	z
x	3.900	-0.327	0.156
y	-0.327	4.364	-0.037
z	0.156	-0.037	0.988

<r²>	77.353
(<r²>)^1/2	8.795

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)