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	hartrees
Energy at 0K	-206.650347
Energy at 298.15K	-206.660309
HF Energy	-206.650347
Nuclear repulsion energy	137.476264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3529	0.08
2	A	3442	3442	5.58
3	A	3036	3036	25.74
4	A	1640	1640	49.61
5	A	1339	1339	1.26
6	A	910	910	16.28
7	A	838	838	2.59
8	A	541	541	13.58
9	A	299	299	54.61
10	E	3529	3529	0.65
10	E	3529	3529	0.65
11	E	3446	3446	1.38
11	E	3446	3446	1.38
12	E	1649	1649	24.54
12	E	1649	1649	24.54
13	E	1408	1408	20.09
13	E	1408	1408	20.09
14	E	1200	1200	48.39
14	E	1200	1200	48.37
15	E	1021	1021	48.75
15	E	1021	1021	48.75
16	E	872	872	201.85
16	E	872	872	201.83
17	E	427	427	37.08
17	E	427	427	37.08
18	E	248	248	19.16
18	E	248	248	19.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.370
H2	0.000	0.000	1.463
N3	0.000	1.398	-0.054
N4	1.211	-0.699	-0.054
N5	-1.211	-0.699	-0.054
H6	0.876	1.838	0.218
H7	1.154	-1.678	0.218
H8	-2.030	-0.160	0.218
H9	-0.057	1.453	-1.069
H10	1.287	-0.677	-1.069
H11	-1.230	-0.776	-1.069

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0931	1.4609	1.4609	1.4609	2.0422	2.0422	2.0422	2.0460	2.0460	2.0460
H2	1.0931		2.0629	2.0629	2.0629	2.3870	2.3870	2.3870	2.9201	2.9201	2.9201
N3	1.4609	2.0629		2.4215	2.4215	1.0177	3.2967	2.5737	1.0184	2.6447	2.6962
N4	1.4609	2.0629	2.4215		2.4215	2.5737	1.0177	3.2967	2.6962	1.0184	2.6447
N5	1.4609	2.0629	2.4215	2.4215		3.2967	2.5737	1.0177	2.6447	2.6962	1.0184
H6	2.0422	2.3870	1.0177	2.5737	3.2967		3.5273	3.5273	1.6358	2.8556	3.5954
H7	2.0422	2.3870	3.2967	1.0177	2.5737	3.5273		3.5273	3.5954	1.6358	2.8556
H8	2.0422	2.3870	2.5737	3.2967	1.0177	3.5273	3.5273		2.8556	3.5954	1.6358
H9	2.0460	2.9201	1.0184	2.6962	2.6447	1.6358	3.5954	2.8556		2.5189	2.5189
H10	2.0460	2.9201	2.6447	1.0184	2.6962	2.8556	1.6358	3.5954	2.5189		2.5189
H11	2.0460	2.9201	2.6962	2.6447	1.0184	3.5954	2.8556	1.6358	2.5189	2.5189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.663	C1	N3	H9	109.939
C1	N4	H7	109.663	C1	N4	H10	109.938
C1	N5	H8	109.663	C1	N5	H11	109.939
H2	C1	N3	106.865	H2	C1	N4	106.865
H2	C1	N5	106.865	N3	C1	N4	111.947
N3	C1	N5	111.947	N4	C1	N5	111.947
H6	N3	H9	106.912	H7	N4	H10	106.912
H8	N5	H11	106.912

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	1.442
2	H	0.039
3	N	-0.816
4	N	-0.816
5	N	-0.816
6	H	0.172
7	H	0.172
8	H	0.172
9	H	0.151
10	H	0.151
11	H	0.151

	x	y	z
x	6.966	0.001	-0.000
y	0.001	6.966	-0.000
z	-0.000	-0.000	6.091

<r²>	82.851
(<r²>)^1/2	9.102

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)