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	hartrees
Energy at 0K	-206.676284
Energy at 298.15K	-206.686286
HF Energy	-206.676284
Nuclear repulsion energy	137.623210

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3441	1.35
2	A	3466	3358	3.04
3	A	3032	2938	25.65
4	A	1642	1591	47.02
5	A	1343	1301	1.66
6	A	909	880	17.36
7	A	833	807	7.37
8	A	556	538	9.62
9	A	302	293	54.15
10	E	3551	3441	0.88
10	E	3551	3441	0.89
11	E	3468	3360	0.95
11	E	3468	3360	0.95
12	E	1649	1597	27.91
12	E	1649	1597	27.91
13	E	1415	1371	19.53
13	E	1415	1371	19.54
14	E	1207	1169	47.64
14	E	1207	1169	47.63
15	E	1028	996	52.51
15	E	1028	996	52.50
16	E	861	834	207.57
16	E	861	834	207.55
17	E	442	428	36.69
17	E	442	428	36.69
18	E	248	241	19.40
18	E	248	241	19.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.458
N3	0.000	1.397	-0.054
N4	1.210	-0.698	-0.054
N5	-1.210	-0.698	-0.054
H6	0.863	1.847	0.227
H7	1.168	-1.671	0.227
H8	-2.032	-0.176	0.227
H9	-0.067	1.466	-1.064
H10	1.303	-0.675	-1.064
H11	-1.236	-0.791	-1.064

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0920	1.4585	1.4585	1.4585	2.0439	2.0439	2.0439	2.0495	2.0495	2.0495
H2	1.0920		2.0586	2.0586	2.0586	2.3821	2.3821	2.3821	2.9183	2.9183	2.9183
N3	1.4585	2.0586		2.4190	2.4190	1.0136	3.2949	2.5844	1.0145	2.6479	2.7084
N4	1.4585	2.0586	2.4190		2.4190	2.5844	1.0136	3.2949	2.7084	1.0145	2.6479
N5	1.4585	2.0586	2.4190	2.4190		3.2949	2.5844	1.0136	2.6479	2.7084	1.0145
H6	2.0439	2.3821	1.0136	2.5844	3.2949		3.5319	3.5319	1.6360	2.8676	3.6107
H7	2.0439	2.3821	3.2949	1.0136	2.5844	3.5319		3.5319	3.6107	1.6360	2.8676
H8	2.0439	2.3821	2.5844	3.2949	1.0136	3.5319	3.5319		2.8676	3.6107	1.6360
H9	2.0495	2.9183	1.0145	2.7084	2.6479	1.6360	3.6107	2.8676		2.5426	2.5426
H10	2.0495	2.9183	2.6479	1.0145	2.7084	2.8676	1.6360	3.6107	2.5426		2.5426
H11	2.0495	2.9183	2.7084	2.6479	1.0145	3.6107	2.8676	1.6360	2.5426	2.5426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.236	C1	N3	H9	110.658
C1	N4	H7	110.236	C1	N4	H10	110.658
C1	N5	H8	110.236	C1	N5	H11	110.658
H2	C1	N3	106.752	H2	C1	N4	106.752
H2	C1	N5	106.752	N3	C1	N4	112.048
N3	C1	N5	112.048	N4	C1	N5	112.048
H6	N3	H9	107.548	H7	N4	H10	107.548
H8	N5	H11	107.548

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.334
2	H	0.381
3	N	-0.684
4	N	-0.684
5	N	-0.684
6	H	0.212
7	H	0.212
8	H	0.212
9	H	0.234
10	H	0.234
11	H	0.234

	x	y	z
x	7.070	0.000	0.000
y	0.000	7.071	-0.000
z	0.000	-0.000	6.243

<r²>	82.959
(<r²>)^1/2	9.108

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)