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	hartrees
Energy at 0K	-206.490647
Energy at 298.15K	-206.500688
HF Energy	-206.218118
Nuclear repulsion energy	137.801264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3434	2.13
2	A	3481	3346	2.60
3	A	3070	2950	23.78
4	A	1647	1583	48.09
5	A	1352	1299	1.57
6	A	919	883	18.47
7	A	844	811	5.18
8	A	556	534	10.86
9	A	303	291	55.49
10	E	3574	3435	1.37
10	E	3574	3435	1.37
11	E	3486	3350	0.89
11	E	3486	3350	0.89
12	E	1655	1591	27.29
12	E	1655	1591	27.29
13	E	1422	1367	20.01
13	E	1422	1367	20.02
14	E	1217	1170	49.27
14	E	1217	1169	49.27
15	E	1039	999	49.41
15	E	1039	999	49.45
16	E	876	842	201.74
16	E	876	842	201.71
17	E	443	426	37.03
17	E	443	426	36.99
18	E	251	241	19.88
18	E	251	241	19.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.369
H2	0.000	0.000	1.460
N3	0.000	1.395	-0.054
N4	1.208	-0.697	-0.054
N5	-1.208	-0.697	-0.054
H6	0.870	1.838	0.219
H7	1.157	-1.672	0.219
H8	-2.027	-0.166	0.219
H9	-0.065	1.454	-1.065
H10	1.292	-0.671	-1.065
H11	-1.227	-0.783	-1.065

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0905	1.4576	1.4576	1.4576	2.0390	2.0390	2.0390	2.0437	2.0437	2.0437
H2	1.0905		2.0585	2.0585	2.0585	2.3822	2.3822	2.3822	2.9145	2.9145	2.9145
N3	1.4576	2.0585		2.4156	2.4156	1.0136	3.2892	2.5725	1.0146	2.6377	2.6965
N4	1.4576	2.0585	2.4156		2.4156	2.5725	1.0136	3.2892	2.6965	1.0146	2.6377
N5	1.4576	2.0585	2.4156	2.4156		3.2892	2.5725	1.0136	2.6377	2.6965	1.0146
H6	2.0390	2.3822	1.0136	2.5725	3.2892		3.5220	3.5220	1.6337	2.8499	3.5940
H7	2.0390	2.3822	3.2892	1.0136	2.5725	3.5220		3.5220	3.5940	1.6337	2.8499
H8	2.0390	2.3822	2.5725	3.2892	1.0136	3.5220	3.5220		2.8499	3.5940	1.6337
H9	2.0437	2.9145	1.0146	2.6965	2.6377	1.6337	3.5940	2.8499		2.5215	2.5215
H10	2.0437	2.9145	2.6377	1.0146	2.6965	2.8499	1.6337	3.5940	2.5215		2.5215
H11	2.0437	2.9145	2.6965	2.6377	1.0146	3.5940	2.8499	1.6337	2.5215	2.5215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.896	C1	N3	H9	110.233
C1	N4	H7	109.896	C1	N4	H10	110.233
C1	N5	H8	109.896	C1	N5	H11	110.233
H2	C1	N3	106.897	H2	C1	N4	106.897
H2	C1	N5	106.897	N3	C1	N4	111.918
N3	C1	N5	111.918	N4	C1	N5	111.918
H6	N3	H9	107.315	H7	N4	H10	107.315
H8	N5	H11	107.315

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B2PLYP/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	0.743
2	H	0.373
3	N	-0.548
4	N	-0.548
5	N	-0.548
6	H	0.082
7	H	0.082
8	H	0.082
9	H	0.094
10	H	0.094
11	H	0.094

	x	y	z
x	6.953	0.000	0.000
y	0.000	6.953	-0.000
z	0.000	-0.000	6.155

<r²>	82.748
(<r²>)^1/2	9.097

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)