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	hartrees
Energy at 0K	-206.544824
Energy at 298.15K	-206.554876
HF Energy	-206.544824
Nuclear repulsion energy	138.515019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3437	0.17
2	A	3499	3349	3.47
3	A	3058	2927	31.87
4	A	1640	1570	49.94
5	A	1354	1296	1.92
6	A	925	885	14.21
7	A	860	823	4.01
8	A	554	530	15.06
9	A	298	286	55.15
10	E	3592	3438	0.56
10	E	3592	3438	0.56
11	E	3503	3353	0.26
11	E	3503	3353	0.26
12	E	1650	1579	27.29
12	E	1650	1579	27.30
13	E	1415	1354	22.97
13	E	1415	1354	22.96
14	E	1225	1172	53.85
14	E	1225	1172	53.87
15	E	1048	1003	42.78
15	E	1048	1003	42.75
16	E	886	848	219.60
16	E	886	848	219.62
17	E	436	418	38.21
17	E	436	418	38.22
18	E	257	246	19.39
18	E	257	246	19.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.458
N3	0.000	1.387	-0.053
N4	1.201	-0.694	-0.053
N5	-1.201	-0.694	-0.053
H6	0.873	1.821	0.216
H7	1.140	-1.667	0.216
H8	-2.013	-0.154	0.216
H9	-0.054	1.436	-1.063
H10	1.271	-0.671	-1.063
H11	-1.217	-0.765	-1.063

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0910	1.4495	1.4495	1.4495	2.0250	2.0250	2.0250	2.0279	2.0279	2.0279
H2	1.0910		2.0516	2.0516	2.0516	2.3710	2.3710	2.3710	2.9025	2.9025	2.9025
N3	1.4495	2.0516		2.4024	2.4024	1.0116	3.2707	2.5498	1.0127	2.6213	2.6703
N4	1.4495	2.0516	2.4024		2.4024	2.5498	1.0116	3.2707	2.6703	1.0127	2.6213
N5	1.4495	2.0516	2.4024	2.4024		3.2707	2.5498	1.0116	2.6213	2.6703	1.0127
H6	2.0250	2.3710	1.0116	2.5498	3.2707		3.4976	3.4976	1.6262	2.8292	3.5621
H7	2.0250	2.3710	3.2707	1.0116	2.5498	3.4976		3.4976	3.5621	1.6262	2.8292
H8	2.0250	2.3710	2.5498	3.2707	1.0116	3.4976	3.4976		2.8292	3.5621	1.6262
H9	2.0279	2.9025	1.0127	2.6703	2.6213	1.6262	3.5621	2.8292		2.4889	2.4889
H10	2.0279	2.9025	2.6213	1.0127	2.6703	2.8292	1.6262	3.5621	2.4889		2.4889
H11	2.0279	2.9025	2.6703	2.6213	1.0127	3.5621	2.8292	1.6262	2.4889	2.4889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.451	C1	N3	H9	109.618
C1	N4	H7	109.451	C1	N4	H10	109.618
C1	N5	H8	109.451	C1	N5	H11	109.618
H2	C1	N3	106.875	H2	C1	N4	106.875
H2	C1	N5	106.875	N3	C1	N4	111.938
N3	C1	N5	111.938	N4	C1	N5	111.938
H6	N3	H9	106.898	H7	N4	H10	106.898
H8	N5	H11	106.898

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B1B95/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	0.099
2	H	0.116
3	N	-0.347
4	N	-0.347
5	N	-0.347
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.124
10	H	0.124
11	H	0.124

	x	y	z
x	5.886	0.000	-0.000
y	0.000	5.886	0.000
z	-0.000	0.000	5.491

<r²>	81.345
(<r²>)^1/2	9.019

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)