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	hartrees
Energy at 0K	-204.384451
Energy at 298.15K	-204.391967
HF Energy	-204.384451
Nuclear repulsion energy	124.606407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3555	25.47
2	A	3588	3549	31.96
3	A	3480	3442	3.54
4	A	3475	3437	30.16
5	A	3435	3398	5.64
6	A	1729	1710	288.53
7	A	1559	1542	201.88
8	A	1543	1526	26.36
9	A	1435	1420	63.33
10	A	1138	1126	25.15
11	A	1085	1074	73.83
12	A	1049	1037	10.48
13	A	957	946	14.95
14	A	758	750	49.66
15	A	740	732	99.53
16	A	602	596	183.67
17	A	537	531	207.17
18	A	525	519	51.67
19	A	458	453	0.57
20	A	413	408	28.99
21	A	359	356	27.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.117	-0.000
N2	-0.227	1.376	0.012
N3	-0.956	-0.892	0.072
N4	1.266	-0.367	-0.080
H5	-1.225	1.596	-0.058
H6	-1.920	-0.590	-0.026
H7	-0.737	-1.732	-0.459
H8	1.950	0.382	0.008
H9	1.465	-1.177	0.502

	C1	N2	N3	N4	H5	H6	H7	H8	H9
C1		1.2757	1.3789	1.3753	1.9087	2.0287	2.0360	1.9864	2.0319
N2	1.2757		2.3830	2.2961	1.0245	2.5953	3.1846	2.3926	3.1013
N3	1.3789	2.3830		2.2882	2.5056	1.0152	1.0178	3.1731	2.4748
N4	1.3753	2.2961	2.2882		3.1708	3.1945	2.4534	1.0174	1.0173
H5	1.9087	1.0245	2.5056	3.1708		2.2942	3.3872	3.3992	3.9033
H6	2.0287	2.5953	1.0152	3.1945	2.2942		1.7005	3.9902	3.4757
H7	2.0360	3.1846	1.0178	2.4534	3.3872	1.7005		3.4501	2.4650
H8	1.9864	2.3926	3.1731	1.0174	3.3992	3.9902	3.4501		1.7056
H9	2.0319	3.1013	2.4748	1.0173	3.9033	3.4757	2.4650	1.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H5	111.690	C1	N3	H6	115.007
C1	N3	H7	115.489	C1	N4	H8	111.357
C1	N4	H9	115.446	N2	C1	N3	127.664
N2	C1	N4	119.973	N3	C1	N4	112.360
H6	N3	H7	113.531	H8	N4	H9	113.915

All results from a given calculation for CH₅N₃ (Guanidine)

using model chemistry: LSDA/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	0.112
2	N	-0.315
3	N	-0.271
4	N	-0.254
5	H	0.114
6	H	0.147
7	H	0.155
8	H	0.161
9	H	0.152

	x	y	z	Total
	-0.819	-2.792	-0.051	2.910
CHELPG
AIM
ESP

	x	y	z
x	6.316	-0.269	0.062
y	-0.269	6.764	0.008
z	0.062	0.008	3.582

<r²>	72.141
(<r²>)^1/2	8.494

All results from a given calculation for CH5N3 (Guanidine)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for CH₅N₃ (Guanidine)