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	hartrees
Energy at 0K	-206.416474
Energy at 298.15K	-206.426510
HF Energy	-206.416474
Nuclear repulsion energy	138.236924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3455	2.05
2	A	3502	3367	2.71
3	A	3047	2930	25.44
4	A	1638	1575	49.66
5	A	1349	1297	1.61
6	A	920	885	13.46
7	A	847	814	9.38
8	A	558	536	10.91
9	A	301	289	55.29
10	E	3594	3455	1.37
10	E	3594	3455	1.37
11	E	3505	3370	0.90
11	E	3505	3370	0.90
12	E	1646	1583	30.58
12	E	1646	1583	30.58
13	E	1412	1358	21.36
13	E	1412	1358	21.36
14	E	1221	1174	54.19
14	E	1221	1174	54.18
15	E	1047	1007	42.62
15	E	1047	1007	42.62
16	E	872	839	202.73
16	E	872	839	202.71
17	E	443	426	38.03
17	E	443	426	38.02
18	E	250	240	19.75
18	E	250	240	19.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.366
H2	0.000	0.000	1.460
N3	0.000	1.389	-0.054
N4	1.203	-0.694	-0.054
N5	-1.203	-0.694	-0.054
H6	0.869	1.832	0.221
H7	1.152	-1.669	0.221
H8	-2.021	-0.163	0.221
H9	-0.063	1.450	-1.064
H10	1.288	-0.670	-1.064
H11	-1.224	-0.780	-1.064

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0947	1.4508	1.4508	1.4508	2.0330	2.0330	2.0330	2.0376	2.0376	2.0376
H2	1.0947		2.0545	2.0545	2.0545	2.3765	2.3765	2.3765	2.9122	2.9122	2.9122
N3	1.4508	2.0545		2.4056	2.4056	1.0135	3.2790	2.5633	1.0146	2.6304	2.6878
N4	1.4508	2.0545	2.4056		2.4056	2.5633	1.0135	3.2790	2.6878	1.0146	2.6304
N5	1.4508	2.0545	2.4056	2.4056		3.2790	2.5633	1.0135	2.6304	2.6878	1.0146
H6	2.0330	2.3765	1.0135	2.5633	3.2790		3.5123	3.5123	1.6333	2.8440	3.5857
H7	2.0330	2.3765	3.2790	1.0135	2.5633	3.5123		3.5123	3.5857	1.6333	2.8440
H8	2.0330	2.3765	2.5633	3.2790	1.0135	3.5123	3.5123		2.8440	3.5857	1.6333
H9	2.0376	2.9122	1.0146	2.6878	2.6304	1.6333	3.5857	2.8440		2.5142	2.5142
H10	2.0376	2.9122	2.6304	1.0146	2.6878	2.8440	1.6333	3.5857	2.5142		2.5142
H11	2.0376	2.9122	2.6878	2.6304	1.0146	3.5857	2.8440	1.6333	2.5142	2.5142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	109.902	C1	N3	H9	110.226
C1	N4	H7	109.902	C1	N4	H10	110.226
C1	N5	H8	109.902	C1	N5	H11	110.226
H2	C1	N3	106.795	H2	C1	N4	106.795
H2	C1	N5	106.795	N3	C1	N4	112.009
N3	C1	N5	112.009	N4	C1	N5	112.009
H6	N3	H9	107.287	H7	N4	H10	107.287
H8	N5	H11	107.287

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: PBE1PBE/aug-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	0.699
2	H	0.349
3	N	-0.486
4	N	-0.486
5	N	-0.486
6	H	0.064
7	H	0.064
8	H	0.064
9	H	0.073
10	H	0.073
11	H	0.073

	x	y	z
x	6.885	0.000	0.000
y	0.000	6.886	-0.000
z	0.000	-0.000	6.137

<r²>	82.050
(<r²>)^1/2	9.058

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)