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	hartrees
Energy at 0K	-205.303577
Energy at 298.15K	-205.311217
HF Energy	-205.303577
Nuclear repulsion energy	123.964969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3703	3549	15.27
2	A	3696	3542	21.62
3	A	3584	3435	6.59
4	A	3579	3430	19.22
5	A	3526	3379	4.89
6	A	1774	1700	277.97
7	A	1648	1579	143.22
8	A	1632	1564	39.16
9	A	1471	1410	110.87
10	A	1196	1147	26.96
11	A	1142	1095	70.97
12	A	1103	1057	11.72
13	A	957	917	10.42
14	A	820	786	39.30
15	A	779	747	245.11
16	A	660	632	174.76
17	A	583	559	240.87
18	A	543	521	17.67
19	A	476	457	0.14
20	A	408	391	17.21
21	A	364	349	36.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.121	-0.000
N2	-0.170	1.393	0.012
N3	-1.001	-0.863	0.079
N4	1.261	-0.424	-0.086
H5	-1.157	1.641	-0.049
H6	-1.942	-0.522	-0.048
H7	-0.814	-1.684	-0.482
H8	1.963	0.298	0.009
H9	1.422	-1.201	0.541

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2806	1.3949	1.3914	1.9005	2.0308	2.0316	1.9867	2.0269
N2	1.2806		2.4050	2.3146	1.0191	2.6088	3.1816	2.3975	3.0887
N3	1.3949	2.4050		2.3102	2.5123	1.0094	1.0115	3.1838	2.4891
N4	1.3914	2.3146	2.3102		3.1796	3.2047	2.4596	1.0110	1.0117
H5	1.9005	1.0191	2.5123	3.1796		2.3003	3.3701	3.3968	3.8822
H6	2.0308	2.6088	1.0094	3.2047	2.3003		1.6770	3.9901	3.4817
H7	2.0316	3.1816	1.0115	2.4596	3.3701	1.6770		3.4464	2.5056
H8	1.9867	2.3975	3.1838	1.0110	3.3968	3.9901	3.4464		1.6798
H9	2.0269	3.0887	2.4891	1.0117	3.8822	3.4817	2.5056	1.6798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	110.958	C1	N3	H6	114.315
C1	N3	H7	114.231	C1	N4	H8	110.583
C1	N4	H9	114.089	N2	C1	N3	127.978
N2	C1	N4	119.997	N3	C1	N4	112.021
H6	N3	H7	112.164	H8	N4	H9	112.300

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: B3PW91/6-31G**

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	0.551
2	N	-0.603
3	N	-0.654
4	N	-0.646
5	H	0.221
6	H	0.277
7	H	0.283
8	H	0.294
9	H	0.278

	x	y	z	Total
	-1.015	-2.540	-0.054	2.736
CHELPG
AIM
ESP

	x	y	z
x	5.302	-0.354	0.049
y	-0.354	5.945	-0.013
z	0.049	-0.013	2.371

<r²>	72.443
(<r²>)^1/2	8.511

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)