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	hartrees
Energy at 0K	-206.539440
Energy at 298.15K	-206.549534
HF Energy	-206.539440
Nuclear repulsion energy	137.931827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3456	2.04
2	A	3527	3357	2.86
3	A	3083	2934	28.62
4	A	1660	1580	66.57
5	A	1356	1291	3.07
6	A	921	876	14.05
7	A	853	812	16.85
8	A	562	535	13.40
9	A	315	299	67.36
10	E	3632	3456	1.87
10	E	3632	3456	1.87
11	E	3530	3360	0.20
11	E	3530	3360	0.20
12	E	1669	1589	37.91
12	E	1669	1589	37.90
13	E	1421	1353	28.43
13	E	1421	1353	28.43
14	E	1226	1167	66.40
14	E	1226	1167	66.41
15	E	1052	1001	52.11
15	E	1052	1001	52.12
16	E	869	827	234.82
16	E	869	827	234.81
17	E	447	426	44.76
17	E	447	426	44.76
18	E	270	257	26.06
18	E	270	257	26.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
H2	0.000	0.000	1.458
N3	0.000	1.392	-0.055
N4	1.205	-0.696	-0.055
N5	-1.205	-0.696	-0.055
H6	0.861	1.842	0.237
H7	1.165	-1.667	0.237
H8	-2.026	-0.175	0.237
H9	-0.059	1.465	-1.066
H10	1.298	-0.681	-1.066
H11	-1.239	-0.784	-1.066

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0956	1.4530	1.4530	1.4530	2.0375	2.0375	2.0375	2.0473	2.0473	2.0473
H2	1.0956		2.0557	2.0557	2.0557	2.3719	2.3719	2.3719	2.9194	2.9194	2.9194
N3	1.4530	2.0557		2.4106	2.4106	1.0150	3.2861	2.5780	1.0160	2.6470	2.7004
N4	1.4530	2.0557	2.4106		2.4106	2.5780	1.0150	3.2861	2.7004	1.0160	2.6470
N5	1.4530	2.0557	2.4106	2.4106		3.2861	2.5780	1.0150	2.6470	2.7004	1.0160
H6	2.0375	2.3719	1.0150	2.5780	3.2861		3.5224	3.5224	1.6399	2.8738	3.6067
H7	2.0375	2.3719	3.2861	1.0150	2.5780	3.5224		3.5224	3.6067	1.6399	2.8738
H8	2.0375	2.3719	2.5780	3.2861	1.0150	3.5224	3.5224		2.8738	3.6067	1.6399
H9	2.0473	2.9194	1.0160	2.7004	2.6470	1.6399	3.6067	2.8738		2.5396	2.5396
H10	2.0473	2.9194	2.6470	1.0160	2.7004	2.8738	1.6399	3.6067	2.5396		2.5396
H11	2.0473	2.9194	2.7004	2.6470	1.0160	3.6067	2.8738	1.6399	2.5396	2.5396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.029	C1	N3	H9	110.793
C1	N4	H7	110.029	C1	N4	H10	110.793
C1	N5	H8	110.029	C1	N5	H11	110.793
H2	C1	N3	106.689	H2	C1	N4	106.689
H2	C1	N5	106.689	N3	C1	N4	112.105
N3	C1	N5	112.105	N4	C1	N5	112.105
H6	N3	H9	107.701	H7	N4	H10	107.701
H8	N5	H11	107.701

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: mPW1PW91/6-31+G**

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	-0.128
2	H	0.161
3	N	-0.611
4	N	-0.611
5	N	-0.611
6	H	0.310
7	H	0.310
8	H	0.310
9	H	0.289
10	H	0.289
11	H	0.289

	x	y	z
x	6.208	0.000	-0.000
y	0.000	6.209	-0.000
z	-0.000	-0.000	5.585

<r²>	82.500
(<r²>)^1/2	9.083

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)