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	hartrees
Energy at 0K	-206.515135
Energy at 298.15K	-206.525361
HF Energy	-206.515135
Nuclear repulsion energy	137.784828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3404	0.09
2	A	3483	3318	4.75
3	A	3059	2914	41.52
4	A	1640	1563	42.63
5	A	1371	1306	1.25
6	A	947	902	10.62
7	A	896	853	0.00
8	A	570	543	18.43
9	A	309	294	65.59
10	E	3574	3405	0.36
10	E	3574	3405	0.36
11	E	3488	3323	0.25
11	E	3488	3323	0.25
12	E	1651	1573	23.08
12	E	1651	1573	23.12
13	E	1414	1347	28.95
13	E	1414	1347	28.91
14	E	1239	1180	60.93
14	E	1238	1180	61.00
15	E	1074	1023	45.38
15	E	1074	1023	45.35
16	E	929	885	201.34
16	E	929	885	201.46
17	E	448	427	35.45
17	E	448	427	35.43
18	E	294	280	20.65
18	E	294	280	20.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.469
N3	0.000	1.394	-0.054
N4	1.208	-0.697	-0.054
N5	-1.208	-0.697	-0.054
H6	0.883	1.819	0.235
H7	1.133	-1.674	0.235
H8	-2.017	-0.144	0.235
H9	0.006	1.429	-1.077
H10	1.234	-0.720	-1.077
H11	-1.240	-0.709	-1.077

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1033	1.4562	1.4562	1.4562	2.0262	2.0262	2.0262	2.0305	2.0305	2.0305
H2	1.1033		2.0651	2.0651	2.0651	2.3689	2.3689	2.3689	2.9196	2.9196	2.9196
N3	1.4562	2.0651		2.4152	2.4152	1.0217	3.2842	2.5533	1.0236	2.6530	2.6475
N4	1.4562	2.0651	2.4152		2.4152	2.5533	1.0217	3.2842	2.6475	1.0236	2.6530
N5	1.4562	2.0651	2.4152	2.4152		3.2842	2.5533	1.0217	2.6530	2.6475	1.0236
H6	2.0262	2.3689	1.0217	2.5533	3.2842		3.5022	3.5022	1.6258	2.8788	3.5526
H7	2.0262	2.3689	3.2842	1.0217	2.5533	3.5022		3.5022	3.5526	1.6258	2.8788
H8	2.0262	2.3689	2.5533	3.2842	1.0217	3.5022	3.5022		2.8788	3.5526	1.6258
H9	2.0305	2.9196	1.0236	2.6475	2.6530	1.6258	3.5526	2.8788		2.4743	2.4743
H10	2.0305	2.9196	2.6530	1.0236	2.6475	2.8788	1.6258	3.5526	2.4743		2.4743
H11	2.0305	2.9196	2.6475	2.6530	1.0236	3.5526	2.8788	1.6258	2.4743	2.4743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	108.434	C1	N3	H9	108.670
C1	N4	H7	108.434	C1	N4	H10	108.670
C1	N5	H8	108.434	C1	N5	H11	108.670
H2	C1	N3	106.759	H2	C1	N4	106.759
H2	C1	N5	106.759	N3	C1	N4	112.042
N3	C1	N5	112.042	N4	C1	N5	112.042
H6	N3	H9	105.290	H7	N4	H10	105.290
H8	N5	H11	105.290

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: wB97X-D/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	0.058
2	H	0.046
3	N	-0.198
4	N	-0.198
5	N	-0.198
6	H	0.095
7	H	0.095
8	H	0.095
9	H	0.068
10	H	0.068
11	H	0.068

	x	y	z
x	4.992	-0.000	-0.000
y	-0.000	4.994	-0.000
z	-0.000	-0.000	4.969

<r²>	81.637
(<r²>)^1/2	9.035

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)