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	hartrees
Energy at 0K	-206.335639
Energy at 298.15K	-206.345592
HF Energy	-206.335639
Nuclear repulsion energy	136.675036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3488	3448	0.20
2	A	3384	3345	7.70
3	A	2975	2941	25.59
4	A	1597	1579	66.36
5	A	1306	1291	1.37
6	A	886	876	15.23
7	A	817	807	11.14
8	A	545	539	13.10
9	A	313	309	61.12
10	E	3489	3449	0.67
10	E	3489	3449	0.67
11	E	3388	3349	1.96
11	E	3388	3349	1.96
12	E	1607	1589	31.44
12	E	1607	1589	31.44
13	E	1361	1345	25.22
13	E	1361	1345	25.21
14	E	1175	1161	52.21
14	E	1175	1161	52.22
15	E	1003	992	54.31
15	E	1003	992	54.32
16	E	835	826	232.14
16	E	835	826	232.14
17	E	430	425	41.08
17	E	430	425	41.08
18	E	262	259	24.76
18	E	262	259	24.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.364
H2	0.000	0.000	1.471
N3	0.000	1.405	-0.054
N4	1.217	-0.703	-0.054
N5	-1.217	-0.703	-0.054
H6	0.879	1.850	0.234
H7	1.163	-1.687	0.234
H8	-2.042	-0.164	0.234
H9	-0.055	1.472	-1.077
H10	1.302	-0.688	-1.077
H11	-1.247	-0.784	-1.077

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1064	1.4662	1.4662	1.4662	2.0527	2.0527	2.0527	2.0609	2.0609	2.0609
H2	1.1064		2.0732	2.0732	2.0732	2.3929	2.3929	2.3929	2.9431	2.9431	2.9431
N3	1.4662	2.0732		2.4342	2.4342	1.0266	3.3159	2.5911	1.0275	2.6695	2.7193
N4	1.4662	2.0732	2.4342		2.4342	2.5911	1.0266	3.3159	2.7193	1.0275	2.6695
N5	1.4662	2.0732	2.4342	2.4342		3.3159	2.5911	1.0266	2.6695	2.7193	1.0275
H6	2.0527	2.3929	1.0266	2.5911	3.3159		3.5482	3.5482	1.6542	2.8882	3.6302
H7	2.0527	2.3929	3.3159	1.0266	2.5911	3.5482		3.5482	3.6302	1.6542	2.8882
H8	2.0527	2.3929	2.5911	3.3159	1.0266	3.5482	3.5482		2.8882	3.6302	1.6542
H9	2.0609	2.9431	1.0275	2.7193	2.6695	1.6542	3.6302	2.8882		2.5508	2.5508
H10	2.0609	2.9431	2.6695	1.0275	2.7193	2.8882	1.6542	3.6302	2.5508		2.5508
H11	2.0609	2.9431	2.7193	2.6695	1.0275	3.6302	2.8882	1.6542	2.5508	2.5508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.606	C1	N3	H9	110.232
C1	N4	H7	109.606	C1	N4	H10	110.232
C1	N5	H8	109.606	C1	N5	H11	110.232
H2	C1	N3	106.557	H2	C1	N4	106.557
H2	C1	N5	106.557	N3	C1	N4	112.222
N3	C1	N5	112.222	N4	C1	N5	112.222
H6	N3	H9	107.280	H7	N4	H10	107.280
H8	N5	H11	107.280

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBEPBE/6-31+G**

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	-0.193
2	H	0.159
3	N	-0.576
4	N	-0.576
5	N	-0.576
6	H	0.303
7	H	0.303
8	H	0.303
9	H	0.284
10	H	0.284
11	H	0.284

	x	y	z
x	6.939	0.000	-0.000
y	0.000	6.939	-0.000
z	-0.000	-0.000	6.092

<r²>	84.000
(<r²>)^1/2	9.165

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)