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	hartrees
Energy at 0K	-229.048644
Energy at 298.15K	-229.061336
HF Energy	-228.302320
Nuclear repulsion energy	195.553084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3414	0.57
2	A	3605	3397	0.16
3	A	3512	3309	0.37
4	A	3507	3305	0.36
5	A	3204	3019	20.41
6	A	3187	3003	25.07
7	A	3167	2984	22.91
8	A	3104	2925	36.22
9	A	3100	2921	11.88
10	A	2993	2820	71.42
11	A	1725	1625	5.81
12	A	1713	1614	63.87
13	A	1566	1475	3.99
14	A	1556	1466	5.04
15	A	1539	1450	0.84
16	A	1472	1387	5.24
17	A	1459	1375	9.65
18	A	1443	1359	8.11
19	A	1420	1338	5.15
20	A	1383	1303	8.85
21	A	1303	1227	0.94
22	A	1253	1181	4.74
23	A	1209	1139	5.47
24	A	1152	1086	7.42
25	A	1084	1022	13.95
26	A	1064	1002	2.73
27	A	999	941	17.29
28	A	956	901	140.62
29	A	926	872	86.75
30	A	883	832	75.02
31	A	832	784	50.92
32	A	509	480	3.97
33	A	488	459	23.49
34	A	385	363	39.00
35	A	378	356	21.21
36	A	268	252	8.53
37	A	263	248	29.53
38	A	239	225	34.42
39	A	127	120	7.13

Atom	x (Å)	y (Å)	z (Å)
N1	0.466	1.379	-0.220
H2	-0.297	1.917	0.187
H3	1.320	1.865	0.053
N4	-2.046	-0.134	0.020
H5	-2.105	0.753	-0.477
H6	-2.179	0.065	1.011
C7	-0.734	-0.736	-0.206
H8	-0.744	-1.745	0.224
H9	-0.603	-0.842	-1.288
C10	1.766	-0.665	-0.035
H11	1.778	-1.699	0.323
H12	1.876	-0.666	-1.122
H13	2.631	-0.151	0.396
C14	0.468	0.027	0.347
H15	0.385	0.032	1.450

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0189	1.0197	2.9428	2.6584	3.2003	2.4326	3.3800	2.6861	2.4303	3.3900	2.6431	2.7224	1.4668	2.1481
H2	1.0189		1.6241	2.7003	2.2500	2.7658	2.7177	3.6892	3.1431	3.3131	4.1713	3.6209	3.5915	2.0455	2.3695
H3	1.0197	1.6241		3.9151	3.6396	4.0500	3.3246	4.1618	3.5805	2.5705	3.6029	2.8455	2.4290	2.0469	2.4873
N4	2.9428	2.7003	3.9151		1.0177	1.0192	1.4617	2.0816	2.0730	3.8499	4.1434	4.1196	4.6929	2.5408	2.8254
H5	2.6584	2.2500	3.6396	1.0177		1.6409	2.0416	2.9289	2.3355	4.1459	4.6608	4.2745	4.8998	2.7972	3.2295
H6	3.2003	2.7658	4.0500	1.0192	1.6409		2.0521	2.4398	2.9313	4.1464	4.3866	4.6397	4.8546	2.7295	2.6014
C7	2.4326	2.7177	3.3246	1.4617	2.0416	2.0521		1.0965	1.0950	2.5072	2.7418	2.7668	3.4688	1.5278	2.1414
H8	3.3800	3.6892	4.1618	2.0816	2.9289	2.4398	1.0965		1.7672	2.7450	2.5248	3.1370	3.7371	2.1505	2.4362
H9	2.6861	3.1431	3.5805	2.0730	2.3355	2.9313	1.0950	1.7672		2.6858	2.9997	2.4899	3.7111	2.1389	3.0391
C10	2.4303	3.3131	2.5705	3.8499	4.1459	4.1464	2.5072	2.7450	2.6858		1.0936	1.0933	1.0948	1.5198	2.1447
H11	3.3900	4.1713	3.6029	4.1434	4.6608	4.3866	2.7418	2.5248	2.9997	1.0936		1.7791	1.7689	2.1666	2.4914
H12	2.6431	3.6209	2.8455	4.1196	4.2745	4.6397	2.7668	3.1370	2.4899	1.0933	1.7791		1.7727	2.1497	3.0544
H13	2.7224	3.5915	2.4290	4.6929	4.8998	4.8546	3.4688	3.7371	3.7111	1.0948	1.7689	1.7727		2.1711	2.4885
C14	1.4668	2.0455	2.0469	2.5408	2.7972	2.7295	1.5278	2.1505	2.1389	1.5198	2.1666	2.1497	2.1711		1.1063
H15	2.1481	2.3695	2.4873	2.8254	3.2295	2.6014	2.1414	2.4362	3.0391	2.1447	2.4914	3.0544	2.4885	1.1063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.631	N1	C14	C10	108.907
N1	C14	H15	112.433	H2	N1	H3	105.630
H2	N1	C14	109.431	H3	N1	C14	109.497
N4	C7	H8	108.070	N4	C7	H9	107.482
N4	C7	C14	116.385	H5	N4	H6	107.332
H5	N4	C7	109.556	H6	N4	C7	110.349
C7	C14	C10	110.707	C7	C14	H15	107.695
H8	C7	H9	107.490	H8	C7	C14	108.950
H9	C7	C14	108.135	C10	C14	H15	108.476
H11	C10	H12	108.876	H11	C10	H13	107.859
H11	C10	C14	110.946	H12	C10	H13	108.223
H12	C10	C14	109.620	H13	C10	C14	111.237

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)

using model chemistry: MP2=FULL/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C3H10N2 (1,2-Diaminopropane)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)