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	hartrees
Energy at 0K	-229.071986
Energy at 298.15K	-229.084662
HF Energy	-228.302362
Nuclear repulsion energy	195.141085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3619	3397	0.03
2	A	3608	3387	0.20
3	A	3526	3310	0.77
4	A	3521	3305	0.61
5	A	3188	2992	25.13
6	A	3172	2978	28.50
7	A	3154	2960	24.52
8	A	3102	2911	37.46
9	A	3096	2906	12.58
10	A	2991	2807	69.95
11	A	1737	1631	9.78
12	A	1725	1619	60.67
13	A	1562	1466	3.65
14	A	1553	1458	5.33
15	A	1542	1447	0.68
16	A	1483	1392	2.41
17	A	1465	1375	13.45
18	A	1448	1359	8.54
19	A	1427	1339	3.68
20	A	1388	1303	9.70
21	A	1307	1227	0.79
22	A	1257	1180	5.86
23	A	1213	1139	6.82
24	A	1156	1085	7.05
25	A	1087	1020	15.99
26	A	1065	1000	2.87
27	A	1000	939	19.70
28	A	967	908	150.35
29	A	933	875	89.61
30	A	889	834	58.39
31	A	835	784	41.01
32	A	508	477	2.31
33	A	486	456	22.83
34	A	382	359	8.47
35	A	373	350	51.22
36	A	267	251	5.77
37	A	258	242	34.37
38	A	235	220	30.95
39	A	125	117	6.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.472	1.385	-0.222
H2	-0.286	1.926	0.188
H3	1.329	1.862	0.052
N4	-2.052	-0.133	0.024
H5	-2.111	0.754	-0.471
H6	-2.177	0.067	1.015
C7	-0.739	-0.737	-0.209
H8	-0.747	-1.747	0.219
H9	-0.611	-0.841	-1.293
C10	1.769	-0.672	-0.032
H11	1.776	-1.705	0.330
H12	1.884	-0.678	-1.120
H13	2.634	-0.157	0.401
C14	0.467	0.028	0.345
H15	0.382	0.037	1.448

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0178	1.0185	2.9557	2.6706	3.2073	2.4427	3.3892	2.6970	2.4385	3.3983	2.6558	2.7274	1.4704	2.1477
H2	1.0178		1.6224	2.7172	2.2663	2.7777	2.7297	3.7013	3.1549	3.3194	4.1776	3.6330	3.5932	2.0480	2.3669
H3	1.0185	1.6224		3.9263	3.6518	4.0556	3.3316	4.1671	3.5888	2.5733	3.6057	2.8520	2.4296	2.0479	2.4856
N4	2.9557	2.7172	3.9263		1.0172	1.0187	1.4644	2.0846	2.0767	3.8593	4.1495	4.1349	4.7014	2.5451	2.8257
H5	2.6706	2.2663	3.6518	1.0172		1.6383	2.0430	2.9307	2.3390	4.1567	4.6683	4.2929	4.9096	2.8001	3.2268
H6	3.2073	2.7777	4.0556	1.0187	1.6383		2.0528	2.4428	2.9330	4.1488	4.3856	4.6480	4.8554	2.7287	2.5963
C7	2.4427	2.7297	3.3316	1.4644	2.0430	2.0528		1.0970	1.0957	2.5146	2.7477	2.7766	3.4760	1.5317	2.1450
H8	3.3892	3.7013	4.1671	2.0846	2.9307	2.4428	1.0970		1.7671	2.7475	2.5257	3.1396	3.7405	2.1541	2.4427
H9	2.6970	3.1549	3.5888	2.0767	2.3390	2.9330	1.0957	1.7671		2.6982	3.0122	2.5056	3.7234	2.1443	3.0441
C10	2.4385	3.3194	2.5733	3.8593	4.1567	4.1488	2.5146	2.7475	2.6982		1.0946	1.0945	1.0957	1.5246	2.1477
H11	3.3983	4.1776	3.6057	4.1495	4.6683	4.3856	2.7477	2.5257	3.0122	1.0946		1.7803	1.7710	2.1711	2.4945
H12	2.6558	3.6330	2.8520	4.1349	4.2929	4.6480	2.7766	3.1396	2.5056	1.0945	1.7803		1.7743	2.1562	3.0591
H13	2.7274	3.5932	2.4296	4.7014	4.9096	4.8554	3.4760	3.7405	3.7234	1.0957	1.7710	1.7743		2.1750	2.4903
C14	1.4704	2.0480	2.0479	2.5451	2.8001	2.7287	1.5317	2.1541	2.1443	1.5246	2.1711	2.1562	2.1750		1.1064
H15	2.1477	2.3669	2.4856	2.8257	3.2268	2.5963	2.1450	2.4427	3.0441	2.1477	2.4945	3.0591	2.4903	1.1064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.896	N1	C14	C10	109.002
N1	C14	H15	112.146	H2	N1	H3	105.636
H2	N1	C14	109.446	H3	N1	C14	109.389
N4	C7	H8	108.091	N4	C7	H9	107.545
N4	C7	C14	116.288	H5	N4	H6	107.170
H5	N4	C7	109.505	H6	N4	C7	110.230
C7	C14	C10	110.719	C7	C14	H15	107.704
H8	C7	H9	107.397	H8	C7	C14	108.937
H9	C7	C14	108.251	C10	C14	H15	108.379
H11	C10	H12	108.833	H11	C10	H13	107.917
H11	C10	C14	110.905	H12	C10	H13	108.219
H12	C10	C14	109.730	H13	C10	C14	111.156

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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