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	hartrees
Energy at 0K	-205.243405
Energy at 298.15K	-205.251021
HF Energy	-205.243405
Nuclear repulsion energy	124.529331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3560	23.60
2	A	3696	3555	29.53
3	A	3592	3455	6.47
4	A	3588	3451	28.54
5	A	3542	3407	8.01
6	A	1750	1683	344.66
7	A	1642	1579	127.21
8	A	1628	1566	48.64
9	A	1466	1410	121.72
10	A	1189	1143	27.37
11	A	1133	1090	71.03
12	A	1097	1055	15.19
13	A	959	923	14.35
14	A	797	766	62.85
15	A	762	733	88.43
16	A	624	601	177.04
17	A	562	540	224.69
18	A	543	522	25.69
19	A	479	461	0.19
20	A	413	398	19.95
21	A	353	339	44.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.120	0.000
N2	-0.234	1.376	0.009
N3	-0.960	-0.896	0.075
N4	1.274	-0.362	-0.081
H5	-1.224	1.589	-0.043
H6	-1.913	-0.599	-0.047
H7	-0.739	-1.729	-0.446
H8	1.956	0.371	0.027
H9	1.469	-1.173	0.485

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2742	1.3865	1.3826	1.9005	2.0259	2.0335	1.9910	2.0297
N2	1.2742		2.3855	2.3031	1.0141	2.5920	3.1781	2.4095	3.1018
N3	1.3865	2.3855		2.3025	2.5011	1.0053	1.0073	3.1796	2.4791
N4	1.3826	2.3031	2.3025		3.1702	3.1960	2.4606	1.0069	1.0071
H5	1.9005	1.0141	2.5011	3.1702		2.2929	3.3769	3.4060	3.8933
H6	2.0259	2.5920	1.0053	3.1960	2.2929		1.6778	3.9889	3.4712
H7	2.0335	3.1781	1.0073	2.4606	3.3769	1.6778		3.4490	2.4601
H8	1.9910	2.4095	3.1796	1.0069	3.4060	3.9889	3.4490		1.6820
H9	2.0297	3.1018	2.4791	1.0071	3.8933	3.4712	2.4601	1.6820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.803	C1	N3	H6	114.845
C1	N3	H7	115.400	C1	N4	H8	111.899
C1	N4	H9	115.386	N2	C1	N3	127.365
N2	C1	N4	120.133	N3	C1	N4	112.501
H6	N3	H7	112.949	H8	N4	H9	113.272

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	0.482
2	N	-0.547
3	N	-0.203
4	N	-0.161
5	H	0.089
6	H	0.083
7	H	0.079
8	H	0.122
9	H	0.057

	x	y	z	Total
	-0.775	-2.809	-0.034	2.914
CHELPG
AIM
ESP

	x	y	z
x	6.689	-0.243	-0.006
y	-0.243	7.410	0.009
z	-0.006	0.009	4.573

<r²>	72.595
(<r²>)^1/2	8.520

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)