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	hartrees
Energy at 0K	-205.107647
Energy at 298.15K	-205.117655
HF Energy	-204.969906
Nuclear repulsion energy	136.012690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3495	3495	3.98
2	A	3386	3386	11.38
3	A	3120	3120	32.99
4	A	1726	1726	43.93
5	A	1382	1382	2.00
6	A	916	916	19.95
7	A	790	790	2.97
8	A	543	543	29.65
9	A	316	316	76.41
10	E	3494	3494	0.69
10	E	3494	3494	0.69
11	E	3389	3389	2.32
11	E	3389	3389	2.32
12	E	1730	1730	14.48
12	E	1730	1730	14.48
13	E	1439	1439	17.13
13	E	1439	1439	17.13
14	E	1230	1230	39.33
14	E	1230	1230	39.32
15	E	1040	1040	42.68
15	E	1040	1040	42.68
16	E	796	796	316.50
16	E	796	796	316.49
17	E	423	423	55.16
17	E	423	423	55.16
18	E	279	279	31.39
18	E	279	279	31.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.377
H2	0.000	0.000	1.467
N3	0.000	1.412	-0.060
N4	1.223	-0.706	-0.060
N5	-1.223	-0.706	-0.060
H6	0.853	1.881	0.257
H7	1.203	-1.680	0.257
H8	-2.056	-0.202	0.257
H9	-0.061	1.476	-1.082
H10	1.308	-0.685	-1.082
H11	-1.248	-0.790	-1.082

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0908	1.4780	1.4780	1.4780	2.0693	2.0693	2.0693	2.0759	2.0759	2.0759
H2	1.0908		2.0798	2.0798	2.0798	2.3941	2.3941	2.3941	2.9464	2.9464	2.9464
N3	1.4780	2.0798		2.4459	2.4459	1.0242	3.3327	2.6328	1.0264	2.6751	2.7301
N4	1.4780	2.0798	2.4459		2.4459	2.6328	1.0242	3.3327	2.7301	1.0264	2.6751
N5	1.4780	2.0798	2.4459	2.4459		3.3327	2.6328	1.0242	2.6751	2.7301	1.0264
H6	2.0693	2.3941	1.0242	2.6328	3.3327		3.5782	3.5782	1.6718	2.9307	3.6534
H7	2.0693	2.3941	3.3327	1.0242	2.6328	3.5782		3.5782	3.6534	1.6718	2.9307
H8	2.0693	2.3941	2.6328	3.3327	1.0242	3.5782	3.5782		2.9307	3.6534	1.6718
H9	2.0759	2.9464	1.0264	2.7301	2.6751	1.6718	3.6534	2.9307		2.5580	2.5580
H10	2.0759	2.9464	2.6751	1.0264	2.7301	2.9307	1.6718	3.6534	2.5580		2.5580
H11	2.0759	2.9464	2.7301	2.6751	1.0264	3.6534	2.9307	1.6718	2.5580	2.5580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.266	C1	N3	H9	110.680
C1	N4	H7	110.266	C1	N4	H10	110.680
C1	N5	H8	110.266	C1	N5	H11	110.680
H2	C1	N3	107.165	H2	C1	N4	107.165
H2	C1	N5	107.165	N3	C1	N4	111.676
N3	C1	N5	111.676	N4	C1	N5	111.676
H6	N3	H9	109.228	H7	N4	H10	109.228
H8	N5	H11	109.228

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B2PLYP/3-21G

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	0.228
2	H	0.225
3	N	-0.668
4	N	-0.668
5	N	-0.668
6	H	0.272
7	H	0.272
8	H	0.272
9	H	0.245
10	H	0.245
11	H	0.245

<r²>	83.786
(<r²>)^1/2	9.153

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)