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	hartrees
Energy at 0K	-206.318121
Energy at 298.15K	-206.328175
HF Energy	-206.318121
Nuclear repulsion energy	136.780397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3412	3392	3.01
2	A	3321	3301	11.83
3	A	2947	2930	36.13
4	A	1572	1563	40.57
5	A	1319	1311	0.12
6	A	922	917	6.81
7	A	849	844	0.20
8	A	537	534	17.81
9	A	309	308	53.57
10	E	3413	3393	2.04
10	E	3413	3393	2.04
11	E	3326	3306	4.68
11	E	3326	3306	4.68
12	E	1585	1576	14.78
12	E	1585	1576	14.78
13	E	1352	1344	22.96
13	E	1352	1344	22.96
14	E	1188	1181	45.66
14	E	1188	1181	45.66
15	E	1024	1018	38.33
15	E	1024	1018	38.33
16	E	892	887	201.61
16	E	892	887	201.61
17	E	424	421	32.33
17	E	424	421	32.33
18	E	280	279	18.24
18	E	280	279	18.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.481
N3	0.000	1.406	-0.052
N4	1.217	-0.703	-0.052
N5	-1.217	-0.703	-0.052
H6	0.907	1.817	0.224
H7	1.120	-1.694	0.224
H8	-2.027	-0.123	0.224
H9	0.010	1.427	-1.087
H10	1.231	-0.722	-1.087
H11	-1.241	-0.705	-1.087

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1140	1.4666	1.4666	1.4666	2.0357	2.0357	2.0357	2.0367	2.0367	2.0367
H2	1.1140		2.0795	2.0795	2.0795	2.3881	2.3881	2.3881	2.9372	2.9372	2.9372
N3	1.4666	2.0795		2.4346	2.4346	1.0335	3.3073	2.5535	1.0351	2.6670	2.6577
N4	1.4666	2.0795	2.4346		2.4346	2.5535	1.0335	3.3073	2.6577	1.0351	2.6670
N5	1.4666	2.0795	2.4346	2.4346		3.3073	2.5535	1.0335	2.6670	2.6577	1.0351
H6	2.0357	2.3881	1.0335	2.5535	3.3073		3.5173	3.5173	1.6354	2.8755	3.5621
H7	2.0357	2.3881	3.3073	1.0335	2.5535	3.5173		3.5173	3.5621	1.6354	2.8755
H8	2.0357	2.3881	2.5535	3.3073	1.0335	3.5173	3.5173		2.8755	3.5621	1.6354
H9	2.0367	2.9372	1.0351	2.6577	2.6670	1.6354	3.5621	2.8755		2.4714	2.4714
H10	2.0367	2.9372	2.6670	1.0351	2.6577	2.8755	1.6354	3.5621	2.4714		2.4714
H11	2.0367	2.9372	2.6577	2.6670	1.0351	3.5621	2.8755	1.6354	2.4714	2.4714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	107.766	C1	N3	H9	107.751
C1	N4	H7	107.766	C1	N4	H10	107.751
C1	N5	H8	107.766	C1	N5	H11	107.751
H2	C1	N3	106.579	H2	C1	N4	106.579
H2	C1	N5	106.579	N3	C1	N4	112.202
N3	C1	N5	112.202	N4	C1	N5	112.202
H6	N3	H9	104.475	H7	N4	H10	104.475
H8	N5	H11	104.475

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.005
2	H	0.038
3	N	-0.147
4	N	-0.147
5	N	-0.147
6	H	0.079
7	H	0.079
8	H	0.079
9	H	0.054
10	H	0.054
11	H	0.054

<r²>	82.671
(<r²>)^1/2	9.092

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)