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	hartrees
Energy at 0K	-206.591823
Energy at 298.15K	-206.601921
HF Energy	-206.591823
Nuclear repulsion energy	138.093704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3446	1.89
2	A	3510	3358	2.63
3	A	3074	2940	27.53
4	A	1649	1577	49.57
5	A	1356	1297	1.92
6	A	925	885	15.16
7	A	851	814	9.25
8	A	568	543	10.97
9	A	303	290	57.04
10	E	3603	3446	1.51
10	E	3603	3446	1.51
11	E	3514	3362	0.99
11	E	3514	3362	0.98
12	E	1657	1585	31.78
12	E	1657	1585	31.80
13	E	1414	1352	21.53
13	E	1414	1352	21.53
14	E	1225	1172	54.13
14	E	1225	1171	54.15
15	E	1053	1007	44.04
15	E	1053	1007	44.03
16	E	876	838	203.36
16	E	876	838	203.40
17	E	450	430	38.49
17	E	450	430	38.46
18	E	261	250	20.95
18	E	261	250	20.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.368
H2	0.000	0.000	1.460
N3	0.000	1.391	-0.054
N4	1.204	-0.695	-0.054
N5	-1.204	-0.695	-0.054
H6	0.865	1.838	0.222
H7	1.159	-1.668	0.222
H8	-2.024	-0.170	0.222
H9	-0.066	1.452	-1.064
H10	1.291	-0.669	-1.064
H11	-1.225	-0.783	-1.064

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0918	1.4535	1.4535	1.4535	2.0362	2.0362	2.0362	2.0408	2.0408	2.0408
H2	1.0918		2.0561	2.0561	2.0561	2.3784	2.3784	2.3784	2.9128	2.9128	2.9128
N3	1.4535	2.0561		2.4087	2.4087	1.0122	3.2825	2.5704	1.0136	2.6321	2.6917
N4	1.4535	2.0561	2.4087		2.4087	2.5704	1.0122	3.2825	2.6917	1.0136	2.6321
N5	1.4535	2.0561	2.4087	2.4087		3.2825	2.5704	1.0122	2.6321	2.6917	1.0136
H6	2.0362	2.3784	1.0122	2.5704	3.2825		3.5177	3.5177	1.6338	2.8493	3.5903
H7	2.0362	2.3784	3.2825	1.0122	2.5704	3.5177		3.5177	3.5903	1.6338	2.8493
H8	2.0362	2.3784	2.5704	3.2825	1.0122	3.5177	3.5177		2.8493	3.5903	1.6338
H9	2.0408	2.9128	1.0136	2.6917	2.6321	1.6338	3.5903	2.8493		2.5181	2.5181
H10	2.0408	2.9128	2.6321	1.0136	2.6917	2.8493	1.6338	3.5903	2.5181		2.5181
H11	2.0408	2.9128	2.6917	2.6321	1.0136	3.5903	2.8493	1.6338	2.5181	2.5181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.055	C1	N3	H9	110.352
C1	N4	H7	110.055	C1	N4	H10	110.352
C1	N5	H8	110.055	C1	N5	H11	110.352
H2	C1	N3	106.902	H2	C1	N4	106.902
H2	C1	N5	106.902	N3	C1	N4	111.913
N3	C1	N5	111.913	N4	C1	N5	111.913
H6	N3	H9	107.514	H7	N4	H10	107.514
H8	N5	H11	107.514

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: wB97X-D/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	0.668
2	H	0.391
3	N	-0.499
4	N	-0.499
5	N	-0.499
6	H	0.061
7	H	0.061
8	H	0.061
9	H	0.084
10	H	0.084
11	H	0.084

	x	y	z
x	6.797	-0.000	-0.000
y	-0.000	6.797	-0.001
z	-0.000	-0.001	6.093

<r²>	82.158
(<r²>)^1/2	9.064

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)