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	hartrees
Energy at 0K	-205.221768
Energy at 298.15K	-205.229276
HF Energy	-205.221768
Nuclear repulsion energy	123.438967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3538	14.65
2	A	3575	3532	19.73
3	A	3472	3430	1.67
4	A	3468	3426	16.07
5	A	3414	3373	6.88
6	A	1684	1664	264.14
7	A	1582	1563	103.12
8	A	1570	1551	46.33
9	A	1410	1393	112.42
10	A	1150	1136	22.61
11	A	1098	1085	72.81
12	A	1062	1049	15.77
13	A	922	911	9.52
14	A	770	760	35.67
15	A	734	725	147.81
16	A	627	619	161.67
17	A	558	551	226.50
18	A	523	517	19.25
19	A	461	456	0.17
20	A	404	399	15.36
21	A	347	343	34.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.022	0.124	0.001
N2	-0.248	1.387	0.010
N3	-0.958	-0.916	0.076
N4	1.287	-0.359	-0.083
H5	-1.243	1.613	-0.044
H6	-1.923	-0.629	-0.050
H7	-0.727	-1.748	-0.460
H8	1.968	0.388	0.015
H9	1.490	-1.156	0.514

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2833	1.4014	1.3974	1.9263	2.0452	2.0524	2.0071	2.0463
N2	1.2833		2.4109	2.3267	1.0221	2.6216	3.2059	2.4307	3.1209
N3	1.4014	2.4109		2.3186	2.5473	1.0139	1.0165	3.2041	2.4991
N4	1.3974	2.3267	2.3186		3.2080	3.2210	2.4746	1.0157	1.0163
H5	1.9263	1.0221	2.5473	3.2080		2.3423	3.4252	3.4373	3.9304
H6	2.0452	2.6216	1.0139	3.2210	2.3423		1.6885	4.0217	3.4991
H7	2.0524	3.2059	1.0165	2.4746	3.4252	1.6885		3.4708	2.4930
H8	2.0071	2.4307	3.2041	1.0157	3.4373	4.0217	3.4708		1.6912
H9	2.0463	3.1209	2.4991	1.0163	3.9304	3.4991	2.4930	1.6912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	112.859	C1	N3	H6	114.774
C1	N3	H7	115.243	C1	N4	H8	111.579
C1	N4	H9	115.024	N2	C1	N3	127.742
N2	C1	N4	120.383	N3	C1	N4	111.873
H6	N3	H7	112.527	H8	N4	H9	112.664

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: PBEPBE/Def2TZVPP

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	0.142
2	N	-0.319
3	N	-0.295
4	N	-0.294
5	H	0.120
6	H	0.155
7	H	0.159
8	H	0.176
9	H	0.157

	x	y	z	Total
	-0.849	-2.653	-0.053	2.786
CHELPG
AIM
ESP

	x	y	z
x	6.536	-0.239	0.056
y	-0.239	7.126	0.010
z	0.056	0.010	3.921

<r²>	73.496
(<r²>)^1/2	8.573

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)