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	hartrees
Energy at 0K	-205.309274
Energy at 298.15K	-205.316932
HF Energy	-205.309274
Nuclear repulsion energy	123.746397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3525	14.30
2	A	3646	3519	19.90
3	A	3542	3418	4.77
4	A	3538	3414	16.63
5	A	3485	3363	3.59
6	A	1770	1708	269.70
7	A	1621	1564	123.22
8	A	1605	1549	32.05
9	A	1464	1413	98.18
10	A	1193	1151	26.17
11	A	1144	1104	65.01
12	A	1103	1065	14.47
13	A	952	919	11.04
14	A	826	797	45.13
15	A	788	760	204.73
16	A	679	655	153.23
17	A	588	568	200.16
18	A	540	521	14.04
19	A	473	457	0.10
20	A	398	384	15.26
21	A	360	348	40.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	0.121	-0.000
N2	-0.191	1.391	0.010
N3	-0.990	-0.878	0.088
N4	1.270	-0.408	-0.093
H5	-1.189	1.615	-0.039
H6	-1.932	-0.538	-0.081
H7	-0.788	-1.687	-0.495
H8	1.959	0.328	0.034
H9	1.433	-1.176	0.553

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2813	1.3979	1.3948	1.8988	2.0266	2.0272	1.9878	2.0235
N2	1.2813		2.4072	2.3193	1.0246	2.6003	3.1758	2.3985	3.0860
N3	1.3979	2.4072		2.3157	2.5043	1.0151	1.0175	3.1875	2.4857
N4	1.3948	2.3193	2.3157		3.1846	3.2042	2.4559	1.0167	1.0176
H5	1.8988	1.0246	2.5043	3.1846		2.2780	3.3574	3.4022	3.8755
H6	2.0266	2.6003	1.0151	3.2042	2.2780		1.6732	3.9882	3.4832
H7	2.0272	3.1758	1.0175	2.4559	3.3574	1.6732		3.4480	2.5086
H8	1.9878	2.3985	3.1875	1.0167	3.4022	3.9882	3.4480		1.6766
H9	2.0235	3.0860	2.4857	1.0176	3.8755	3.4832	2.5086	1.6766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.369	C1	N3	H6	113.297
C1	N3	H7	113.187	C1	N4	H8	110.050
C1	N4	H9	113.099	N2	C1	N3	127.869
N2	C1	N4	120.092	N3	C1	N4	112.035
H6	N3	H7	110.805	H8	N4	H9	111.008

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3PW91/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	0.069
2	N	-0.256
3	N	-0.161
4	N	-0.157
5	H	0.073
6	H	0.101
7	H	0.109
8	H	0.114
9	H	0.107

	x	y	z	Total
	-0.909	-2.473	-0.051	2.636
CHELPG
AIM
ESP

	x	y	z
x	5.412	-0.340	0.090
y	-0.340	5.900	-0.001
z	0.090	-0.001	2.608

<r²>	72.535
(<r²>)^1/2	8.517

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)