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	hartrees
Energy at 0K	-206.433775
Energy at 298.15K	-206.443811
HF Energy	-206.433775
Nuclear repulsion energy	138.243517

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3591	3454	1.93
2	A	3499	3366	2.84
3	A	3047	2931	25.85
4	A	1639	1576	49.70
5	A	1349	1298	1.62
6	A	920	884	13.73
7	A	845	813	9.64
8	A	558	537	10.73
9	A	302	290	54.65
10	E	3591	3454	1.30
10	E	3591	3454	1.30
11	E	3503	3369	0.88
11	E	3503	3369	0.88
12	E	1647	1584	30.38
12	E	1647	1584	30.39
13	E	1413	1359	21.18
13	E	1413	1359	21.19
14	E	1221	1174	53.55
14	E	1221	1174	53.55
15	E	1046	1006	43.89
15	E	1046	1006	43.87
16	E	871	837	203.61
16	E	871	837	203.64
17	E	443	426	37.78
17	E	443	426	37.78
18	E	249	240	19.82
18	E	249	240	19.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.460
N3	0.000	1.389	-0.054
N4	1.203	-0.694	-0.054
N5	-1.203	-0.694	-0.054
H6	0.868	1.833	0.220
H7	1.154	-1.669	0.220
H8	-2.022	-0.165	0.220
H9	-0.067	1.451	-1.064
H10	1.290	-0.668	-1.064
H11	-1.223	-0.783	-1.064

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0943	1.4507	1.4507	1.4507	2.0338	2.0338	2.0338	2.0379	2.0379	2.0379
H2	1.0943		2.0544	2.0544	2.0544	2.3777	2.3777	2.3777	2.9120	2.9120	2.9120
N3	1.4507	2.0544		2.4054	2.4054	1.0131	3.2792	2.5644	1.0142	2.6292	2.6894
N4	1.4507	2.0544	2.4054		2.4054	2.5644	1.0131	3.2792	2.6894	1.0142	2.6292
N5	1.4507	2.0544	2.4054	2.4054		3.2792	2.5644	1.0131	2.6292	2.6894	1.0142
H6	2.0338	2.3777	1.0131	2.5644	3.2792		3.5136	3.5136	1.6335	2.8427	3.5872
H7	2.0338	2.3777	3.2792	1.0131	2.5644	3.5136		3.5136	3.5872	1.6335	2.8427
H8	2.0338	2.3777	2.5644	3.2792	1.0131	3.5136	3.5136		2.8427	3.5872	1.6335
H9	2.0379	2.9120	1.0142	2.6894	2.6292	1.6335	3.5872	2.8427		2.5155	2.5155
H10	2.0379	2.9120	2.6292	1.0142	2.6894	2.8427	1.6335	3.5872	2.5155		2.5155
H11	2.0379	2.9120	2.6894	2.6292	1.0142	3.5872	2.8427	1.6335	2.5155	2.5155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.998	C1	N3	H9	110.281
C1	N4	H7	109.998	C1	N4	H10	110.281
C1	N5	H8	109.998	C1	N5	H11	110.281
H2	C1	N3	106.812	H2	C1	N4	106.812
H2	C1	N5	106.812	N3	C1	N4	111.994
N3	C1	N5	111.994	N4	C1	N5	111.994
H6	N3	H9	107.366	H7	N4	H10	107.366
H8	N5	H11	107.366

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HSEh1PBE/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	0.777
2	H	0.328
3	N	-0.489
4	N	-0.489
5	N	-0.489
6	H	0.055
7	H	0.055
8	H	0.055
9	H	0.065
10	H	0.065
11	H	0.065

	x	y	z
x	6.901	0.000	0.000
y	0.000	6.901	-0.000
z	0.000	-0.000	6.148

<r²>	82.060
(<r²>)^1/2	9.059

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)