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	hartrees
Energy at 0K	-206.296454
Energy at 298.15K	-206.306501
HF Energy	-206.296454
Nuclear repulsion energy	136.764517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3429	3373	4.13
2	A	3329	3274	12.42
3	A	2982	2933	34.35
4	A	1627	1601	49.10
5	A	1342	1320	0.32
6	A	936	921	8.08
7	A	851	837	0.49
8	A	537	528	22.70
9	A	313	307	72.44
10	E	3430	3373	1.72
10	E	3430	3373	1.72
11	E	3333	3278	4.18
11	E	3333	3278	4.18
12	E	1642	1615	16.96
12	E	1642	1615	16.96
13	E	1384	1361	25.76
13	E	1384	1361	25.75
14	E	1200	1181	48.94
14	E	1200	1181	48.94
15	E	1027	1010	43.70
15	E	1027	1010	43.69
16	E	899	885	231.66
16	E	899	885	231.67
17	E	427	420	36.49
17	E	427	420	36.49
18	E	283	278	19.99
18	E	283	278	19.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.365
H2	0.000	0.000	1.472
N3	0.000	1.407	-0.053
N4	1.218	-0.703	-0.053
N5	-1.218	-0.703	-0.053
H6	0.896	1.824	0.235
H7	1.132	-1.688	0.235
H8	-2.028	-0.136	0.235
H9	0.001	1.439	-1.084
H10	1.245	-0.720	-1.084
H11	-1.246	-0.718	-1.084

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1068	1.4675	1.4675	1.4675	2.0368	2.0368	2.0368	2.0416	2.0416	2.0416
H2	1.1068		2.0746	2.0746	2.0746	2.3795	2.3795	2.3795	2.9326	2.9326	2.9326
N3	1.4675	2.0746		2.4366	2.4366	1.0299	3.3082	2.5643	1.0313	2.6717	2.6705
N4	1.4675	2.0746	2.4366		2.4366	2.5643	1.0299	3.3082	2.6705	1.0313	2.6717
N5	1.4675	2.0746	2.4366	2.4366		3.3082	2.5643	1.0299	2.6717	2.6705	1.0313
H6	2.0368	2.3795	1.0299	2.5643	3.3082		3.5207	3.5207	1.6397	2.8872	3.5770
H7	2.0368	2.3795	3.3082	1.0299	2.5643	3.5207		3.5207	3.5770	1.6397	2.8872
H8	2.0368	2.3795	2.5643	3.3082	1.0299	3.5207	3.5207		2.8872	3.5770	1.6397
H9	2.0416	2.9326	1.0313	2.6705	2.6717	1.6397	3.5770	2.8872		2.4917	2.4917
H10	2.0416	2.9326	2.6717	1.0313	2.6705	2.8872	1.6397	3.5770	2.4917		2.4917
H11	2.0416	2.9326	2.6705	2.6717	1.0313	3.5770	2.8872	1.6397	2.4917	2.4917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.003	C1	N3	H9	108.313
C1	N4	H7	108.003	C1	N4	H10	108.313
C1	N5	H8	108.003	C1	N5	H11	108.313
H2	C1	N3	106.546	H2	C1	N4	106.546
H2	C1	N5	106.546	N3	C1	N4	112.231
N3	C1	N5	112.231	N4	C1	N5	112.231
H6	N3	H9	105.407	H7	N4	H10	105.407
H8	N5	H11	105.407

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBEultrafine/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	0.112
2	H	0.165
3	N	-0.670
4	N	-0.670
5	N	-0.670
6	H	0.303
7	H	0.303
8	H	0.303
9	H	0.274
10	H	0.274
11	H	0.274

<r²>	82.882
(<r²>)^1/2	9.104

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)