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	hartrees
Energy at 0K	-206.315819
Energy at 298.15K	-206.326014
HF Energy	-206.315819
Nuclear repulsion energy	138.011679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3402	0.45
2	A	3479	3306	5.75
3	A	3084	2931	36.47
4	A	1685	1601	54.08
5	A	1387	1318	1.25
6	A	955	908	12.49
7	A	896	852	0.02
8	A	561	533	23.01
9	A	317	301	80.28
10	E	3580	3402	0.07
10	E	3580	3402	0.07
11	E	3482	3309	0.43
11	E	3482	3309	0.43
12	E	1698	1614	24.79
12	E	1698	1614	24.79
13	E	1439	1367	29.94
13	E	1439	1367	29.94
14	E	1247	1185	63.40
14	E	1247	1185	63.41
15	E	1071	1018	44.89
15	E	1071	1018	44.90
16	E	932	886	239.26
16	E	932	886	239.26
17	E	446	424	40.43
17	E	446	424	40.43
18	E	294	279	22.17
18	E	294	279	22.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
H2	0.000	0.000	1.460
N3	0.000	1.393	-0.054
N4	1.206	-0.696	-0.054
N5	-1.206	-0.696	-0.054
H6	0.876	1.820	0.240
H7	1.138	-1.669	0.240
H8	-2.015	-0.151	0.240
H9	-0.008	1.436	-1.073
H10	1.248	-0.711	-1.073
H11	-1.240	-0.725	-1.073

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0976	1.4536	1.4536	1.4536	2.0240	2.0240	2.0240	2.0309	2.0309	2.0309
H2	1.0976		2.0574	2.0574	2.0574	2.3603	2.3603	2.3603	2.9123	2.9123	2.9123
N3	1.4536	2.0574		2.4120	2.4120	1.0186	3.2796	2.5551	1.0200	2.6496	2.6570
N4	1.4536	2.0574	2.4120		2.4120	2.5551	1.0186	3.2796	2.6570	1.0200	2.6496
N5	1.4536	2.0574	2.4120	2.4120		3.2796	2.5551	1.0186	2.6496	2.6570	1.0200
H6	2.0240	2.3603	1.0186	2.5551	3.2796		3.4993	3.4993	1.6293	2.8758	3.5611
H7	2.0240	2.3603	3.2796	1.0186	2.5551	3.4993		3.4993	3.5611	1.6293	2.8758
H8	2.0240	2.3603	2.5551	3.2796	1.0186	3.4993	3.4993		2.8758	3.5611	1.6293
H9	2.0309	2.9123	1.0200	2.6570	2.6496	1.6293	3.5611	2.8758		2.4874	2.4874
H10	2.0309	2.9123	2.6496	1.0200	2.6570	2.8758	1.6293	3.5611	2.4874		2.4874
H11	2.0309	2.9123	2.6570	2.6496	1.0200	3.5611	2.8758	1.6293	2.4874	2.4874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.632	C1	N3	H9	109.116
C1	N4	H7	108.632	C1	N4	H10	109.116
C1	N5	H8	108.632	C1	N5	H11	109.116
H2	C1	N3	106.669	H2	C1	N4	106.669
H2	C1	N5	106.669	N3	C1	N4	112.122
N3	C1	N5	112.122	N4	C1	N5	112.122
H6	N3	H9	106.110	H7	N4	H10	106.110
H8	N5	H11	106.110

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBE1PBE/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	0.137
2	H	0.182
3	N	-0.727
4	N	-0.727
5	N	-0.727
6	H	0.325
7	H	0.325
8	H	0.325
9	H	0.295
10	H	0.295
11	H	0.295

<r²>	81.653
(<r²>)^1/2	9.036

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)