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	hartrees
Energy at 0K	-229.157415
Energy at 298.15K	-229.170045
HF Energy	-228.335391
Nuclear repulsion energy	195.557153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3701	3476	4.14
2	A	3673	3450	2.13
3	A	3582	3364	0.43
4	A	3570	3353	0.16
5	A	3220	3024	22.99
6	A	3207	3012	26.54
7	A	3186	2993	21.71
8	A	3119	2929	42.31
9	A	3113	2923	14.55
10	A	3023	2839	70.02
11	A	1698	1595	3.89
12	A	1688	1585	78.06
13	A	1547	1453	4.45
14	A	1539	1446	6.64
15	A	1521	1428	0.95
16	A	1457	1368	4.85
17	A	1446	1358	9.73
18	A	1425	1338	11.48
19	A	1402	1316	8.65
20	A	1373	1290	7.37
21	A	1288	1209	0.81
22	A	1237	1162	1.78
23	A	1200	1127	4.29
24	A	1142	1072	18.93
25	A	1070	1005	8.19
26	A	1052	988	1.57
27	A	986	926	3.44
28	A	918	862	54.05
29	A	895	840	77.83
30	A	856	803	100.27
31	A	799	750	133.17
32	A	505	475	1.52
33	A	483	454	19.80
34	A	380	357	1.29
35	A	351	329	56.46
36	A	269	252	27.58
37	A	257	242	13.72
38	A	233	219	22.09
39	A	134	125	4.80

Atom	x (Å)	y (Å)	z (Å)
N1	0.496	1.381	-0.212
H2	-0.256	1.946	0.168
H3	1.362	1.847	0.035
N4	-2.050	-0.126	0.028
H5	-2.158	0.751	-0.465
H6	-2.212	0.031	1.016
C7	-0.741	-0.719	-0.219
H8	-0.748	-1.732	0.190
H9	-0.616	-0.799	-1.300
C10	1.756	-0.686	-0.029
H11	1.750	-1.713	0.334
H12	1.870	-0.696	-1.113
H13	2.622	-0.182	0.401
C14	0.467	0.026	0.345
H15	0.374	0.031	1.442

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0140	1.0145	2.9685	2.7395	3.2657	2.4377	3.3761	2.6784	2.4277	3.3828	2.6484	2.7092	1.4657	2.1390
H2	1.0140		1.6265	2.7443	2.3337	2.8655	2.7363	3.7100	3.1337	3.3181	4.1753	3.6246	3.5863	2.0587	2.3845
H3	1.0145	1.6265		3.9420	3.7209	4.1276	3.3282	4.1576	3.5638	2.5644	3.5935	2.8363	2.4165	2.0532	2.5011
N4	2.9685	2.7443	3.9420		1.0120	1.0133	1.4585	2.0738	2.0679	3.8474	4.1293	4.1223	4.6869	2.5413	2.8108
H5	2.7395	2.3337	3.7209	1.0120		1.6474	2.0569	2.9296	2.3412	4.1921	4.6884	4.3289	4.9464	2.8411	3.2507
H6	3.2657	2.8655	4.1276	1.0133	1.6474		2.0625	2.4362	2.9333	4.1655	4.3822	4.6609	4.8772	2.7617	2.6211
C7	2.4377	2.7363	3.3282	1.4585	2.0569	2.0625		1.0920	1.0910	2.5043	2.7382	2.7595	3.4613	1.5273	2.1370
H8	3.3761	3.7100	4.1576	2.0738	2.9296	2.4362	1.0920		1.7628	2.7220	2.5017	3.1017	3.7143	2.1419	2.4356
H9	2.6784	3.1337	3.5638	2.0679	2.3412	2.9333	1.0910	1.7628		2.6930	3.0168	2.4947	3.7089	2.1354	3.0313
C10	2.4277	3.3181	2.5644	3.8474	4.1921	4.1655	2.5043	2.7220	2.6930		1.0892	1.0895	1.0902	1.5193	2.1418
H11	3.3828	4.1753	3.5935	4.1293	4.6884	4.3822	2.7382	2.5017	3.0168	1.0892		1.7723	1.7624	2.1608	2.4819
H12	2.6484	3.6246	2.8363	4.1223	4.3289	4.6609	2.7595	3.1017	2.4947	1.0895	1.7723		1.7670	2.1483	3.0484
H13	2.7092	3.5863	2.4165	4.6869	4.9464	4.8772	3.4613	3.7143	3.7089	1.0902	1.7624	1.7670		2.1655	2.4857
C14	1.4657	2.0587	2.0532	2.5413	2.8411	2.7617	1.5273	2.1419	2.1354	1.5193	2.1608	2.1483	2.1655		1.1009
H15	2.1390	2.3845	2.5011	2.8108	3.2507	2.6211	2.1370	2.4356	3.0313	2.1418	2.4819	3.0484	2.4857	1.1009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.048	N1	C14	C10	108.820
N1	C14	H15	112.117	H2	N1	H3	106.612
H2	N1	C14	110.928	H3	N1	C14	110.433
N4	C7	H8	107.938	N4	C7	H9	107.529
N4	C7	C14	116.652	H5	N4	H6	108.861
H5	N4	C7	111.446	H6	N4	C7	111.848
C7	C14	C10	110.565	C7	C14	H15	107.692
H8	C7	H9	107.706	H8	C7	C14	108.576
H9	C7	C14	108.123	C10	C14	H15	108.601
H11	C10	H12	108.863	H11	C10	H13	107.929
H11	C10	C14	110.782	H12	C10	H13	108.318
H12	C10	C14	109.771	H13	C10	C14	111.102

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

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

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/6-31+G**

States and conformations

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