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	hartrees
Energy at 0K	-205.325153
Energy at 298.15K	-205.332840
HF Energy	-205.325153
Nuclear repulsion energy	123.935802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3699	27.40
2	A	3689	3689	34.60
3	A	3587	3587	17.98
4	A	3574	3574	27.24
5	A	3533	3533	9.19
6	A	1770	1770	365.49
7	A	1626	1626	150.99
8	A	1610	1610	36.41
9	A	1462	1462	102.40
10	A	1190	1190	25.14
11	A	1131	1131	63.61
12	A	1098	1098	12.34
13	A	961	961	14.89
14	A	816	816	58.34
15	A	771	771	131.46
16	A	649	649	172.00
17	A	581	581	227.27
18	A	545	545	15.56
19	A	483	483	0.61
20	A	418	418	14.56
21	A	378	378	41.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.122	0.001
N2	-0.237	1.382	0.008
N3	-0.962	-0.904	0.079
N4	1.282	-0.366	-0.085
H5	-1.235	1.583	-0.037
H6	-1.917	-0.600	-0.052
H7	-0.735	-1.718	-0.479
H8	1.959	0.378	0.027
H9	1.468	-1.159	0.517

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2786	1.3959	1.3921	1.9012	2.0314	2.0318	1.9951	2.0294
N2	1.2786		2.3996	2.3172	1.0191	2.5993	3.1773	2.4148	3.1019
N3	1.3959	2.3996		2.3133	2.5054	1.0107	1.0128	3.1908	2.4821
N4	1.3921	2.3172	2.3133		3.1835	3.2075	2.4596	1.0123	1.0127
H5	1.9012	1.0191	2.5054	3.1835		2.2880	3.3684	3.4145	3.8900
H6	2.0314	2.5993	1.0107	3.2075	2.2880		1.6823	3.9987	3.4774
H7	2.0318	3.1773	1.0128	2.4596	3.3684	1.6823		3.4505	2.4808
H8	1.9951	2.4148	3.1908	1.0123	3.4145	3.9987	3.4505		1.6866
H9	2.0294	3.1019	2.4821	1.0127	3.8900	3.4774	2.4808	1.6866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.177	C1	N3	H6	114.197
C1	N3	H7	114.091	C1	N4	H8	111.174
C1	N4	H9	114.189	N2	C1	N3	127.537
N2	C1	N4	120.313	N3	C1	N4	112.149
H6	N3	H7	112.488	H8	N4	H9	112.790

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: M06-2X/aug-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	0.508
2	N	-0.223
3	N	0.001
4	N	-0.015
5	H	-0.036
6	H	-0.028
7	H	-0.091
8	H	-0.017
9	H	-0.099

	x	y	z	Total
	-0.825	-2.642	-0.031	2.768
CHELPG
AIM
ESP

	x	y	z
x	6.479	-0.271	-0.007
y	-0.271	7.256	0.006
z	-0.007	0.006	4.498

<r²>	73.168
(<r²>)^1/2	8.554

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)