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	hartrees
Energy at 0K	-206.368674
Energy at 298.15K	-206.378765
HF Energy	-206.368674
Nuclear repulsion energy	137.950380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3458	1.95
2	A	3516	3357	3.14
3	A	3073	2934	28.51
4	A	1653	1579	67.44
5	A	1352	1291	2.82
6	A	920	879	13.16
7	A	850	812	18.25
8	A	563	538	12.93
9	A	316	302	66.03
10	E	3622	3459	1.75
10	E	3622	3459	1.75
11	E	3520	3361	0.22
11	E	3520	3361	0.22
12	E	1663	1588	37.80
12	E	1663	1588	37.81
13	E	1417	1352	29.10
13	E	1417	1352	29.09
14	E	1225	1169	66.17
14	E	1225	1169	66.18
15	E	1051	1004	51.35
15	E	1051	1004	51.36
16	E	866	827	233.70
16	E	866	827	233.69
17	E	447	427	44.47
17	E	447	427	44.47
18	E	269	257	26.23
18	E	269	257	26.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
H2	0.000	0.000	1.461
N3	0.000	1.391	-0.054
N4	1.205	-0.695	-0.054
N5	-1.205	-0.695	-0.054
H6	0.864	1.841	0.234
H7	1.163	-1.669	0.234
H8	-2.026	-0.173	0.234
H9	-0.063	1.463	-1.067
H10	1.299	-0.677	-1.067
H11	-1.235	-0.786	-1.067

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0973	1.4524	1.4524	1.4524	2.0379	2.0379	2.0379	2.0469	2.0469	2.0469
H2	1.0973		2.0568	2.0568	2.0568	2.3749	2.3749	2.3749	2.9211	2.9211	2.9211
N3	1.4524	2.0568		2.4092	2.4092	1.0160	3.2858	2.5758	1.0170	2.6431	2.7003
N4	1.4524	2.0568	2.4092		2.4092	2.5758	1.0160	3.2858	2.7003	1.0170	2.6431
N5	1.4524	2.0568	2.4092	2.4092		3.2858	2.5758	1.0160	2.6431	2.7003	1.0170
H6	2.0379	2.3749	1.0160	2.5758	3.2858		3.5226	3.5226	1.6420	2.8674	3.6060
H7	2.0379	2.3749	3.2858	1.0160	2.5758	3.5226		3.5226	3.6060	1.6420	2.8674
H8	2.0379	2.3749	2.5758	3.2858	1.0160	3.5226	3.5226		2.8674	3.6060	1.6420
H9	2.0469	2.9211	1.0170	2.7003	2.6431	1.6420	3.6060	2.8674		2.5361	2.5361
H10	2.0469	2.9211	2.6431	1.0170	2.7003	2.8674	1.6420	3.6060	2.5361		2.5361
H11	2.0469	2.9211	2.7003	2.6431	1.0170	3.6060	2.8674	1.6420	2.5361	2.5361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.043	C1	N3	H9	110.739
C1	N4	H7	110.042	C1	N4	H10	110.739
C1	N5	H8	110.043	C1	N5	H11	110.739
H2	C1	N3	106.719	H2	C1	N4	106.719
H2	C1	N5	106.719	N3	C1	N4	112.077
N3	C1	N5	112.077	N4	C1	N5	112.077
H6	N3	H9	107.738	H7	N4	H10	107.738
H8	N5	H11	107.738

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HSEh1PBE/6-31+G**

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	-0.105
2	H	0.159
3	N	-0.614
4	N	-0.614
5	N	-0.614
6	H	0.309
7	H	0.309
8	H	0.309
9	H	0.288
10	H	0.288
11	H	0.288

	x	y	z
x	6.287	0.000	-0.000
y	0.000	6.286	-0.000
z	-0.000	-0.000	5.651

<r²>	82.510
(<r²>)^1/2	9.083

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)