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	hartrees
Energy at 0K	-206.365321
Energy at 298.15K	-206.375061
HF Energy	-206.365321
Nuclear repulsion energy	136.221161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3542	3542	2.55
2	A	3404	3404	8.92
3	A	3008	3008	54.56
4	A	1659	1659	52.80
5	A	1317	1317	5.24
6	A	883	883	15.86
7	A	692	692	57.80
8	A	537	537	3.77
9	A	322	322	54.51
10	E	3542	3542	1.41
10	E	3542	3542	1.41
11	E	3409	3409	7.74
11	E	3409	3409	7.73
12	E	1663	1663	21.80
12	E	1663	1663	21.80
13	E	1401	1401	23.47
13	E	1401	1401	23.47
14	E	1197	1197	57.51
14	E	1197	1197	57.51
15	E	998	998	46.63
15	E	998	998	46.64
16	E	678	678	332.99
16	E	678	678	332.98
17	E	425	425	72.61
17	E	425	425	72.60
18	E	246	246	32.69
18	E	246	246	32.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.373
H2	0.000	0.000	1.473
N3	0.000	1.405	-0.059
N4	1.217	-0.703	-0.059
N5	-1.217	-0.703	-0.059
H6	0.832	1.915	0.240
H7	1.242	-1.678	0.240
H8	-2.074	-0.237	0.240
H9	-0.168	1.514	-1.061
H10	1.395	-0.612	-1.061
H11	-1.227	-0.902	-1.061

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1001	1.4704	1.4704	1.4704	2.0921	2.0921	2.0921	2.0924	2.0924	2.0924
H2	1.1001		2.0795	2.0795	2.0795	2.4249	2.4249	2.4249	2.9571	2.9571	2.9571
N3	1.4704	2.0795		2.4340	2.4340	1.0207	3.3376	2.6625	1.0216	2.6491	2.7990
N4	1.4704	2.0795	2.4340		2.4340	2.6625	1.0207	3.3376	2.7990	1.0216	2.6491
N5	1.4704	2.0795	2.4340	2.4340		3.3376	2.6625	1.0207	2.6491	2.7990	1.0216
H6	2.0921	2.4249	1.0207	2.6625	3.3376		3.6163	3.6163	1.6895	2.8972	3.7243
H7	2.0921	2.4249	3.3376	1.0207	2.6625	3.6163		3.6163	3.7243	1.6895	2.8972
H8	2.0921	2.4249	2.6625	3.3376	1.0207	3.6163	3.6163		2.8972	3.7243	1.6895
H9	2.0924	2.9571	1.0216	2.7990	2.6491	1.6895	3.7243	2.8972		2.6382	2.6382
H10	2.0924	2.9571	2.6491	1.0216	2.7990	2.8972	1.6895	3.7243	2.6382		2.6382
H11	2.0924	2.9571	2.7990	2.6491	1.0216	3.7243	2.8972	1.6895	2.6382	2.6382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	113.001	C1	N3	H9	112.971
C1	N4	H7	113.001	C1	N4	H10	112.971
C1	N5	H8	113.001	C1	N5	H11	112.971
H2	C1	N3	107.116	H2	C1	N4	107.116
H2	C1	N5	107.116	N3	C1	N4	111.720
N3	C1	N5	111.720	N4	C1	N5	111.720
H6	N3	H9	111.631	H7	N4	H10	111.631
H8	N5	H11	111.631

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B97D3/6-31G

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	0.148
2	H	0.167
3	N	-0.646
4	N	-0.646
5	N	-0.646
6	H	0.283
7	H	0.283
8	H	0.283
9	H	0.258
10	H	0.258
11	H	0.258

	x	y	z
x	5.148	0.000	0.000
y	0.000	5.148	-0.000
z	0.000	-0.000	4.746

<r²>	83.838
(<r²>)^1/2	9.156

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B97D3/6-31G

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)