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	hartrees
Energy at 0K	-206.401960
Energy at 298.15K	-206.411830
HF Energy	-206.401960
Nuclear repulsion energy	136.979486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3459	3420	0.24
2	A	3370	3332	6.52
3	A	2953	2920	23.27
4	A	1583	1565	48.10
5	A	1303	1289	0.54
6	A	888	878	14.48
7	A	811	802	4.75
8	A	533	527	10.23
9	A	295	292	50.44
10	E	3460	3421	0.83
10	E	3460	3421	0.83
11	E	3374	3336	2.17
11	E	3374	3336	2.17
12	E	1591	1573	24.25
12	E	1591	1573	24.25
13	E	1357	1342	18.11
13	E	1357	1342	18.11
14	E	1172	1158	41.70
14	E	1172	1158	41.71
15	E	999	988	43.35
15	E	999	988	43.35
16	E	840	831	203.82
16	E	840	831	203.82
17	E	425	420	35.19
17	E	425	420	35.19
18	E	236	234	17.77
18	E	236	234	17.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.469
N3	0.000	1.403	-0.053
N4	1.215	-0.702	-0.053
N5	-1.215	-0.702	-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	2.0482	2.0482	2.0482	2.0519	2.0519	2.0519
H2	1.1028		2.0701	2.0701	2.0701	2.3943	2.3943	2.3943	2.9332	2.9332	2.9332
N3	1.4643	2.0701		2.4301	2.4301	1.0236	3.3088	2.5799	1.0244	2.6567	2.7080
N4	1.4643	2.0701	2.4301		2.4301	2.5799	1.0236	3.3088	2.7080	1.0244	2.6567
N5	1.4643	2.0701	2.4301	2.4301		3.3088	2.5799	1.0236	2.6567	2.7080	1.0244
H6	2.0482	2.3943	1.0236	2.5799	3.3088		3.5386	3.5386	1.6450	2.8656	3.6111
H7	2.0482	2.3943	3.3088	1.0236	2.5799	3.5386		3.5386	3.6111	1.6450	2.8656
H8	2.0482	2.3943	2.5799	3.3088	1.0236	3.5386	3.5386		2.8656	3.6111	1.6450
H9	2.0519	2.9332	1.0244	2.7080	2.6567	1.6450	3.6111	2.8656		2.5310	2.5310
H10	2.0519	2.9332	2.6567	1.0244	2.7080	2.8656	1.6450	3.6111	2.5310		2.5310
H11	2.0519	2.9332	2.7080	2.6567	1.0244	3.6111	2.8656	1.6450	2.5310	2.5310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.548	C1	N3	H9	109.808
C1	N4	H7	109.548	C1	N4	H10	109.808
C1	N5	H8	109.548	C1	N5	H11	109.808
H2	C1	N3	106.637	H2	C1	N4	106.637
H2	C1	N5	106.637	N3	C1	N4	112.150
N3	C1	N5	112.150	N4	C1	N5	112.150
H6	N3	H9	106.870	H7	N4	H10	106.870
H8	N5	H11	106.870

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBEultrafine/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	0.640
2	H	0.314
3	N	-0.428
4	N	-0.428
5	N	-0.428
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	0.000	-0.000
y	0.000	7.603	0.000
z	-0.000	0.000	6.643

<r²>	83.545
(<r²>)^1/2	9.140

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)