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	hartrees
Energy at 0K	-206.401981
Energy at 298.15K	-206.411869
HF Energy	-206.401981
Nuclear repulsion energy	136.983423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3459	3436	0.22
2	A	3369	3348	6.55
3	A	2953	2934	23.26
4	A	1584	1573	48.19
5	A	1304	1295	0.58
6	A	888	882	14.14
7	A	811	806	4.76
8	A	540	537	10.59
9	A	295	293	50.33
10	E	3459	3437	0.83
10	E	3459	3437	0.83
11	E	3374	3352	2.16
11	E	3374	3352	2.16
12	E	1592	1581	24.17
12	E	1592	1581	24.17
13	E	1357	1349	18.05
13	E	1357	1349	18.06
14	E	1172	1164	41.71
14	E	1172	1164	41.70
15	E	999	993	44.50
15	E	999	993	44.49
16	E	840	835	202.60
16	E	840	835	202.56
17	E	425	423	34.65
17	E	425	423	34.64
18	E	240	239	18.57
18	E	240	239	18.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.469
N3	0.000	1.403	-0.053
N4	1.215	-0.701	-0.053
N5	-1.215	-0.701	-0.053
H6	0.883	1.842	0.221
H7	1.154	-1.686	0.221
H8	-2.037	-0.156	0.221
H9	-0.057	1.460	-1.074
H10	1.293	-0.681	-1.074
H11	-1.236	-0.779	-1.074

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1028	1.4643	1.4643	1.4643	2.0483	2.0483	2.0483	2.0518	2.0518	2.0518
H2	1.1028		2.0702	2.0702	2.0702	2.3946	2.3946	2.3946	2.9332	2.9332	2.9332
N3	1.4643	2.0702		2.4300	2.4300	1.0236	3.3088	2.5798	1.0244	2.6561	2.7076
N4	1.4643	2.0702	2.4300		2.4300	2.5798	1.0236	3.3088	2.7076	1.0244	2.6561
N5	1.4643	2.0702	2.4300	2.4300		3.3088	2.5798	1.0236	2.6561	2.7076	1.0244
H6	2.0483	2.3946	1.0236	2.5798	3.3088		3.5387	3.5387	1.6450	2.8650	3.6107
H7	2.0483	2.3946	3.3088	1.0236	2.5798	3.5387		3.5387	3.6107	1.6450	2.8650
H8	2.0483	2.3946	2.5798	3.3088	1.0236	3.5387	3.5387		2.8650	3.6107	1.6450
H9	2.0518	2.9332	1.0244	2.7076	2.6561	1.6450	3.6107	2.8650		2.5302	2.5302
H10	2.0518	2.9332	2.6561	1.0244	2.7076	2.8650	1.6450	3.6107	2.5302		2.5302
H11	2.0518	2.9332	2.7076	2.6561	1.0244	3.6107	2.8650	1.6450	2.5302	2.5302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.553	C1	N3	H9	109.796
C1	N4	H7	109.554	C1	N4	H10	109.796
C1	N5	H8	109.553	C1	N5	H11	109.796
H2	C1	N3	106.646	H2	C1	N4	106.646
H2	C1	N5	106.646	N3	C1	N4	112.142
N3	C1	N5	112.142	N4	C1	N5	112.142
H6	N3	H9	106.876	H7	N4	H10	106.875
H8	N5	H11	106.875

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBE/aug-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	0.641
2	H	0.314
3	N	-0.429
4	N	-0.429
5	N	-0.429
6	H	0.050
7	H	0.050
8	H	0.050
9	H	0.060
10	H	0.060
11	H	0.060

	x	y	z
x	7.602	0.001	-0.000
y	0.001	7.603	-0.000
z	-0.000	-0.000	6.642

<r²>	83.538
(<r²>)^1/2	9.140

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)