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	hartrees
Energy at 0K	-205.312385
Energy at 298.15K	-205.320020
HF Energy	-205.312385
Nuclear repulsion energy	124.154695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3550	15.98
2	A	3687	3545	22.43
3	A	3581	3443	5.68
4	A	3577	3439	21.90
5	A	3525	3389	2.79
6	A	1765	1697	266.02
7	A	1637	1574	116.21
8	A	1623	1560	43.04
9	A	1465	1408	110.77
10	A	1190	1144	22.75
11	A	1134	1091	74.37
12	A	1098	1055	11.23
13	A	953	916	8.41
14	A	816	784	43.37
15	A	778	748	172.31
16	A	657	632	161.86
17	A	582	559	230.81
18	A	539	519	16.25
19	A	473	455	0.08
20	A	409	393	13.43
21	A	361	347	37.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.122	0.000
N2	-0.217	1.384	0.010
N3	-0.972	-0.891	0.081
N4	1.273	-0.382	-0.088
H5	-1.210	1.598	-0.043
H6	-1.918	-0.578	-0.067
H7	-0.755	-1.711	-0.467
H8	1.954	0.354	0.032
H9	1.452	-1.170	0.519

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2771	1.3933	1.3901	1.8972	2.0253	2.0300	1.9867	2.0256
N2	1.2771		2.3980	2.3129	1.0174	2.5977	3.1774	2.4025	3.0928
N3	1.3933	2.3980		2.3085	2.5038	1.0081	1.0102	3.1802	2.4792
N4	1.3901	2.3129	2.3085		3.1768	3.1980	2.4544	1.0098	1.0102
H5	1.8972	1.0174	2.5038	3.1768		2.2883	3.3675	3.4004	3.8814
H6	2.0253	2.5977	1.0081	3.1980	2.2883		1.6731	3.9840	3.4723
H7	2.0300	3.1774	1.0102	2.4544	3.3675	1.6731		3.4427	2.4775
H8	1.9867	2.4025	3.1802	1.0098	3.4004	3.9840	3.4427		1.6769
H9	2.0256	3.0928	2.4792	1.0102	3.8814	3.4723	2.4775	1.6769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.043	C1	N3	H6	114.039
C1	N3	H7	114.311	C1	N4	H8	110.753
C1	N4	H9	114.170	N2	C1	N3	127.732
N2	C1	N4	120.194	N3	C1	N4	112.071
H6	N3	H7	111.976	H8	N4	H9	112.223

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3PW91/6-31G(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	0.418
2	N	-0.562
3	N	-0.591
4	N	-0.569
5	H	0.219
6	H	0.268
7	H	0.271
8	H	0.279
9	H	0.268

	x	y	z	Total
	-0.813	-2.608	-0.042	2.732
CHELPG
AIM
ESP

	x	y	z
x	5.552	-0.348	0.060
y	-0.348	6.031	-0.002
z	0.060	-0.002	2.867

<r²>	72.227
(<r²>)^1/2	8.499

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)