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	hartrees
Energy at 0K	-205.142131
Energy at 298.15K	-205.149681
HF Energy	-205.142131
Nuclear repulsion energy	123.230966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3543	9.84
2	A	3576	3539	16.32
3	A	3469	3434	1.49
4	A	3466	3430	13.14
5	A	3408	3373	4.70
6	A	1704	1687	215.70
7	A	1586	1569	99.99
8	A	1571	1555	39.23
9	A	1419	1404	99.65
10	A	1157	1145	18.97
11	A	1106	1095	72.72
12	A	1069	1058	11.00
13	A	924	914	4.94
14	A	796	787	41.32
15	A	752	744	187.48
16	A	657	650	145.00
17	A	577	571	204.75
18	A	522	517	13.77
19	A	458	453	0.06
20	A	401	397	10.44
21	A	351	347	32.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	0.122	-0.000
N2	-0.192	1.399	0.012
N3	-0.993	-0.884	0.087
N4	1.274	-0.408	-0.093
H5	-1.192	1.627	-0.051
H6	-1.937	-0.544	-0.082
H7	-0.788	-1.703	-0.484
H8	1.964	0.329	0.039
H9	1.439	-1.192	0.537

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2889	1.4035	1.4001	1.9086	2.0323	2.0395	1.9935	2.0348
N2	1.2889		2.4211	2.3296	1.0274	2.6136	3.1983	2.4068	3.1067
N3	1.4035	2.4211		2.3232	2.5225	1.0170	1.0196	3.1964	2.4921
N4	1.4001	2.3296	2.3232		3.1973	3.2133	2.4661	1.0186	1.0193
H5	1.9086	1.0274	2.5225	3.1973		2.2956	3.3825	3.4130	3.9003
H6	2.0323	2.6136	1.0170	3.2133	2.2956		1.6806	3.9989	3.4922
H7	2.0395	3.1983	1.0196	2.4661	3.3825	1.6806		3.4610	2.5025
H8	1.9935	2.4068	3.1964	1.0186	3.4130	3.9989	3.4610		1.6852
H9	2.0348	3.1067	2.4921	1.0193	3.9003	3.4922	2.5025	1.6852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.469	C1	N3	H6	113.225
C1	N3	H7	113.689	C1	N4	H8	110.009
C1	N4	H9	113.562	N2	C1	N3	128.058
N2	C1	N4	120.019	N3	C1	N4	111.918
H6	N3	H7	111.212	H8	N4	H9	111.560

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.382
2	N	-0.529
3	N	-0.539
4	N	-0.518
5	H	0.199
6	H	0.247
7	H	0.250
8	H	0.259
9	H	0.249

	x	y	z	Total
	-0.815	-2.486	-0.061	2.617
CHELPG
AIM
ESP

	x	y	z
x	5.874	-0.328	0.088
y	-0.328	6.291	0.002
z	0.088	0.002	2.933

<r²>	73.121
(<r²>)^1/2	8.551

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)