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	hartrees
Energy at 0K	-206.452463
Energy at 298.15K	-206.462585
HF Energy	-206.452463
Nuclear repulsion energy	136.880830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3429	3400	4.08
2	A	3337	3309	12.77
3	A	2967	2942	43.97
4	A	1602	1589	37.81
5	A	1337	1326	0.29
6	A	940	932	6.79
7	A	847	840	0.84
8	A	550	545	16.85
9	A	310	307	55.26
10	E	3429	3400	2.68
10	E	3429	3400	2.68
11	E	3341	3313	5.54
11	E	3341	3313	5.54
12	E	1613	1600	13.49
12	E	1613	1600	13.50
13	E	1375	1363	23.49
13	E	1375	1363	23.49
14	E	1197	1187	44.32
14	E	1197	1187	44.32
15	E	1029	1021	47.42
15	E	1029	1021	47.43
16	E	902	895	198.42
16	E	902	895	198.43
17	E	432	428	30.38
17	E	432	428	30.37
18	E	291	288	18.31
18	E	291	288	18.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.369
H2	0.000	0.000	1.478
N3	0.000	1.406	-0.053
N4	1.218	-0.703	-0.053
N5	-1.218	-0.703	-0.053
H6	0.903	1.816	0.222
H7	1.121	-1.690	0.222
H8	-2.024	-0.126	0.222
H9	0.010	1.426	-1.083
H10	1.230	-0.722	-1.083
H11	-1.240	-0.704	-1.083

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1092	1.4677	1.4677	1.4677	2.0333	2.0333	2.0333	2.0348	2.0348	2.0348
H2	1.1092		2.0783	2.0783	2.0783	2.3856	2.3856	2.3856	2.9310	2.9310	2.9310
N3	1.4677	2.0783		2.4351	2.4351	1.0289	3.3040	2.5532	1.0304	2.6647	2.6555
N4	1.4677	2.0783	2.4351		2.4351	2.5532	1.0289	3.3040	2.6555	1.0304	2.6647
N5	1.4677	2.0783	2.4351	2.4351		3.3040	2.5532	1.0289	2.6647	2.6555	1.0304
H6	2.0333	2.3856	1.0289	2.5532	3.3040		3.5126	3.5126	1.6281	2.8720	3.5560
H7	2.0333	2.3856	3.3040	1.0289	2.5532	3.5126		3.5126	3.5560	1.6281	2.8720
H8	2.0333	2.3856	2.5532	3.3040	1.0289	3.5126	3.5126		2.8720	3.5560	1.6281
H9	2.0348	2.9310	1.0304	2.6555	2.6647	1.6281	3.5560	2.8720		2.4700	2.4700
H10	2.0348	2.9310	2.6647	1.0304	2.6555	2.8720	1.6281	3.5560	2.4700		2.4700
H11	2.0348	2.9310	2.6555	2.6647	1.0304	3.5560	2.8720	1.6281	2.4700	2.4700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	107.766	C1	N3	H9	107.801
C1	N4	H7	107.766	C1	N4	H10	107.801
C1	N5	H8	107.766	C1	N5	H11	107.801
H2	C1	N3	106.684	H2	C1	N4	106.684
H2	C1	N5	106.684	N3	C1	N4	112.109
N3	C1	N5	112.109	N4	C1	N5	112.109
H6	N3	H9	104.491	H7	N4	H10	104.491
H8	N5	H11	104.491

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: B97D3/cc-pVDZ

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	0.057
2	H	0.024
3	N	-0.149
4	N	-0.149
5	N	-0.149
6	H	0.073
7	H	0.073
8	H	0.073
9	H	0.049
10	H	0.049
11	H	0.049

	x	y	z
x	5.466	0.000	0.000
y	0.000	5.467	-0.000
z	0.000	-0.000	5.223

<r²>	82.553
(<r²>)^1/2	9.086

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: B97D3/cc-pVDZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)