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	hartrees
Energy at 0K	-41.972999
Energy at 298.15K	-41.985126
HF Energy	-41.526797
Nuclear repulsion energy	111.177575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3552	0.37
2	A	3639	3516	0.20
3	A	3538	3419	0.85
4	A	3513	3395	2.04
5	A	3140	3034	78.04
6	A	3130	3024	22.87
7	A	3122	3017	62.88
8	A	3049	2946	63.58
9	A	3024	2922	36.29
10	A	2954	2855	109.88
11	A	1706	1648	22.89
12	A	1702	1645	53.44
13	A	1531	1480	4.97
14	A	1521	1470	5.24
15	A	1498	1448	1.81
16	A	1445	1397	11.26
17	A	1427	1379	0.12
18	A	1402	1355	18.75
19	A	1375	1329	6.29
20	A	1355	1310	5.66
21	A	1266	1223	0.79
22	A	1218	1177	4.70
23	A	1168	1129	2.74
24	A	1102	1065	22.16
25	A	1046	1011	6.03
26	A	1024	990	1.87
27	A	963	930	2.01
28	A	881	852	4.44
29	A	835	807	52.89
30	A	752	726	172.24
31	A	622	601	305.48
32	A	479	463	10.02
33	A	456	441	27.32
34	A	357	345	0.27
35	A	305	295	79.91
36	A	243	235	10.10
37	A	219	212	12.97
38	A	184	178	55.18
39	A	108	104	15.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.506	1.424	-0.193
H2	-0.276	2.005	0.133
H3	1.401	1.906	-0.037
N4	-2.099	-0.122	0.034
H5	-2.288	0.725	-0.511
H6	-2.337	-0.014	1.026
C7	-0.756	-0.742	-0.231
H8	-0.774	-1.776	0.179
H9	-0.632	-0.803	-1.333
C10	1.813	-0.700	-0.035
H11	1.810	-1.751	0.328
H12	1.920	-0.701	-1.141
H13	2.695	-0.186	0.406
C14	0.483	0.020	0.363
H15	0.390	0.014	1.483

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0276	1.0278	3.0378	2.8976	3.4120	2.5072	3.4670	2.7489	2.4990	3.4718	2.7225	2.7827	1.5104	2.1936
H2	1.0276		1.6884	2.8024	2.4696	3.0202	2.8117	3.8139	3.1876	3.4218	4.3006	3.7103	3.7018	2.1373	2.4957
H3	1.0278	1.6884		4.0451	3.9016	4.3349	3.4204	4.2818	3.6264	2.6386	3.6979	2.8780	2.4997	2.1351	2.6293
N4	3.0378	2.8024	4.0451		1.0246	1.0257	1.5027	2.1251	2.1173	3.9548	4.2452	4.2268	4.8091	2.6068	2.8832
H5	2.8976	2.4696	3.9016	1.0246		1.7064	2.1392	3.0045	2.3981	4.3671	4.8608	4.4869	5.1480	2.9898	3.4137
H6	3.4120	3.0202	4.3349	1.0257	1.7064		2.1468	2.5033	3.0151	4.3381	4.5502	4.8259	5.0737	2.8975	2.7656
C7	2.5072	2.8117	3.4204	1.5027	2.1392	2.1468		1.1131	1.1102	2.5765	2.8136	2.8267	3.5534	1.5712	2.1960
H8	3.4670	3.8139	4.2818	2.1251	3.0045	2.5033	1.1131		1.8033	2.8094	2.5880	3.1865	3.8229	2.2000	2.5019
H9	2.7489	3.1876	3.6264	2.1173	2.3981	3.0151	1.1102	1.8033		2.7697	3.1017	2.5613	3.8048	2.1902	3.1050
C10	2.4990	3.4218	2.6386	3.9548	4.3671	4.3381	2.5765	2.8094	2.7697		1.1118	1.1109	1.1128	1.5637	2.2000
H11	3.4718	4.3006	3.6979	4.2452	4.8608	4.5502	2.8136	2.5880	3.1017	1.1118		1.8092	1.7998	2.2133	2.5429
H12	2.7225	3.7103	2.8780	4.2268	4.4869	4.8259	2.8267	3.1865	2.5613	1.1109	1.8092		1.8055	2.2013	3.1206
H13	2.7827	3.7018	2.4997	4.8091	5.1480	5.0737	3.5534	3.8229	3.8048	1.1128	1.7998	1.8055		2.2222	2.5525
C14	1.5104	2.1373	2.1351	2.6068	2.9898	2.8975	1.5712	2.2000	2.1902	1.5637	2.2133	2.2013	2.2222		1.1240
H15	2.1936	2.4957	2.6293	2.8832	3.4137	2.7656	2.1960	2.5019	3.1050	2.2000	2.5429	3.1206	2.5525	1.1240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.882	N1	C14	C10	108.747
N1	C14	H15	111.914	H2	N1	H3	110.469
H2	N1	C14	113.361	H3	N1	C14	113.160
N4	C7	H8	107.734	N4	C7	H9	107.303
N4	C7	C14	115.983	H5	N4	H6	112.669
H5	N4	C7	114.318	H6	N4	C7	114.919
C7	C14	C10	110.547	C7	C14	H15	107.981
H8	C7	H9	108.405	H8	C7	C14	108.892
H9	C7	C14	108.305	C10	C14	H15	108.775
H11	C10	H12	108.967	H11	C10	H13	108.007
H11	C10	C14	110.492	H12	C10	H13	108.570
H12	C10	C14	109.616	H13	C10	C14	111.130

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

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

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