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	hartrees
Energy at 0K	-206.585332
Energy at 298.15K	-206.595472
HF Energy	-206.585332
Nuclear repulsion energy	138.129198

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3439	0.24
2	A	3505	3351	2.97
3	A	3070	2935	33.63
4	A	1649	1577	49.92
5	A	1363	1303	2.34
6	A	932	891	16.14
7	A	865	827	3.71
8	A	571	546	14.05
9	A	306	293	58.08
10	E	3598	3440	0.77
10	E	3598	3440	0.77
11	E	3509	3354	0.30
11	E	3509	3354	0.30
12	E	1658	1585	29.32
12	E	1658	1585	29.36
13	E	1415	1352	23.19
13	E	1415	1352	23.15
14	E	1230	1176	53.10
14	E	1230	1176	53.13
15	E	1056	1010	43.55
15	E	1056	1010	43.51
16	E	893	854	222.79
16	E	893	854	222.96
17	E	448	429	37.28
17	E	448	428	37.27
18	E	271	259	21.07
18	E	271	259	21.07

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	1.205	-0.696	-0.054
N5	-1.205	-0.696	-0.054
H6	0.873	1.828	0.218
H7	1.146	-1.670	0.218
H8	-2.019	-0.158	0.218
H9	-0.057	1.444	-1.065
H10	1.279	-0.673	-1.065
H11	-1.222	-0.772	-1.065

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0922	1.4539	1.4539	1.4539	2.0308	2.0308	2.0307	2.0351	2.0351	2.0351
H2	1.0922		2.0561	2.0561	2.0561	2.3759	2.3759	2.3759	2.9094	2.9094	2.9094
N3	1.4539	2.0561		2.4100	2.4100	1.0126	3.2798	2.5595	1.0141	2.6304	2.6824
N4	1.4539	2.0561	2.4100		2.4100	2.5595	1.0126	3.2798	2.6823	1.0141	2.6304
N5	1.4539	2.0561	2.4100	2.4100		3.2798	2.5595	1.0126	2.6304	2.6823	1.0141
H6	2.0308	2.3759	1.0126	2.5595	3.2798		3.5077	3.5077	1.6299	2.8392	3.5762
H7	2.0308	2.3759	3.2798	1.0126	2.5595	3.5077		3.5077	3.5762	1.6299	2.8392
H8	2.0307	2.3759	2.5595	3.2798	1.0126	3.5077	3.5077		2.8392	3.5762	1.6299
H9	2.0351	2.9094	1.0141	2.6823	2.6304	1.6299	3.5762	2.8392		2.5035	2.5035
H10	2.0351	2.9094	2.6304	1.0141	2.6823	2.8392	1.6299	3.5762	2.5035		2.5035
H11	2.0351	2.9094	2.6824	2.6304	1.0141	3.5762	2.8392	1.6299	2.5035	2.5035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.540	C1	N3	H9	109.815
C1	N4	H7	109.540	C1	N4	H10	109.815
C1	N5	H8	109.540	C1	N5	H11	109.815
H2	C1	N3	106.856	H2	C1	N4	106.856
H2	C1	N5	106.856	N3	C1	N4	111.955
N3	C1	N5	111.955	N4	C1	N5	111.955
H6	N3	H9	107.064	H7	N4	H10	107.064
H8	N5	H11	107.064

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: wB97X-D/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	0.124
2	H	0.096
3	N	-0.309
4	N	-0.309
5	N	-0.309
6	H	0.132
7	H	0.132
8	H	0.132
9	H	0.104
10	H	0.104
11	H	0.104

	x	y	z
x	5.820	-0.000	-0.000
y	-0.000	5.820	-0.001
z	-0.000	-0.001	5.476

<r²>	81.750
(<r²>)^1/2	9.042

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)