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	hartrees
Energy at 0K	-42.382274
Energy at 298.15K	-42.394850
HF Energy	-41.642139
Nuclear repulsion energy	113.489763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3431	0.20
2	A	3586	3417	0.03
3	A	3490	3326	2.65
4	A	3488	3323	0.17
5	A	3165	3016	32.60
6	A	3150	3001	34.83
7	A	3140	2992	26.14
8	A	3071	2926	43.89
9	A	3057	2912	20.48
10	A	2983	2842	76.26
11	A	1723	1642	12.66
12	A	1707	1627	70.97
13	A	1538	1465	5.79
14	A	1529	1457	5.45
15	A	1511	1440	1.07
16	A	1448	1380	3.45
17	A	1434	1366	11.80
18	A	1416	1349	2.90
19	A	1393	1327	11.71
20	A	1357	1293	9.59
21	A	1278	1217	0.99
22	A	1239	1180	3.58
23	A	1177	1121	7.37
24	A	1124	1071	8.70
25	A	1063	1012	16.36
26	A	1044	995	2.78
27	A	983	937	20.77
28	A	953	908	170.29
29	A	916	873	88.29
30	A	873	832	45.07
31	A	820	781	33.39
32	A	498	475	6.34
33	A	472	449	17.35
34	A	374	357	14.64
35	A	368	351	47.58
36	A	256	244	4.06
37	A	250	238	13.12
38	A	214	204	47.04
39	A	128	122	7.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.434	1.387	-0.239
H2	-0.286	1.943	0.226
H3	1.319	1.856	-0.037
N4	-2.066	-0.170	-0.003
H5	-2.113	0.706	-0.524
H6	-2.204	0.053	0.984
C7	-0.731	-0.772	-0.197
H8	-0.740	-1.767	0.267
H9	-0.585	-0.904	-1.276
C10	1.782	-0.649	-0.030
H11	1.802	-1.688	0.316
H12	1.897	-0.636	-1.120
H13	2.640	-0.129	0.415
C14	0.462	0.028	0.354
H15	0.380	0.050	1.457

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0214	1.0220	2.9550	2.6516	3.1994	2.4537	3.4032	2.7138	2.4512	3.4117	2.6472	2.7559	1.4837	2.1609
H2	1.0214		1.6290	2.7725	2.3300	2.7975	2.7833	3.7375	3.2330	3.3258	4.1899	3.6366	3.5905	2.0603	2.3544
H3	1.0220	1.6290		3.9457	3.6522	4.0875	3.3370	4.1781	3.5751	2.5473	3.5945	2.7774	2.4269	2.0568	2.5251
N4	2.9550	2.7725	3.9457		1.0203	1.0218	1.4771	2.0934	2.0866	3.8785	4.1681	4.1438	4.7251	2.5614	2.8581
H5	2.6516	2.3300	3.6522	1.0203		1.6461	2.0492	2.9370	2.3439	4.1537	4.6655	4.2702	4.9162	2.8040	3.2515
H6	3.1994	2.7975	4.0875	1.0218	1.6461		2.0604	2.4434	2.9408	4.1729	4.4193	4.6604	4.8809	2.7400	2.6274
C7	2.4537	2.7833	3.3370	1.4771	2.0492	2.0604		1.0981	1.0970	2.5224	2.7428	2.7888	3.4863	1.5387	2.1563
H8	3.4032	3.7375	4.1781	2.0934	2.9370	2.4434	1.0981		1.7748	2.7748	2.5438	3.1866	3.7586	2.1615	2.4441
H9	2.7138	3.2330	3.5751	2.0866	2.3439	2.9408	1.0970	1.7748		2.6878	2.9747	2.5015	3.7232	2.1501	3.0523
C10	2.4512	3.3258	2.5473	3.8785	4.1537	4.1729	2.5224	2.7748	2.6878		1.0956	1.0959	1.0969	1.5321	2.1601
H11	3.4117	4.1899	3.5945	4.1681	4.6655	4.4193	2.7428	2.5438	2.9747	1.0956		1.7824	1.7727	2.1775	2.5195
H12	2.6472	3.6366	2.7774	4.1438	4.2702	4.6604	2.7888	3.1866	2.5015	1.0959	1.7824		1.7783	2.1608	3.0677
H13	2.7559	3.5905	2.4269	4.7251	4.9162	4.8809	3.4863	3.7586	3.7232	1.0969	1.7727	1.7783		2.1843	2.4951
C14	1.4837	2.0603	2.0568	2.5614	2.8040	2.7400	1.5387	2.1615	2.1501	1.5321	2.1775	2.1608	2.1843		1.1068
H15	2.1609	2.3544	2.5251	2.8581	3.2515	2.6274	2.1563	2.4441	3.0523	2.1601	2.5195	3.0677	2.4951	1.1068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.543	N1	C14	C10	108.722
N1	C14	H15	112.238	H2	N1	H3	105.727
H2	N1	C14	109.268	H3	N1	C14	108.945
N4	C7	H8	107.856	N4	C7	H9	107.397
N4	C7	C14	116.262	H5	N4	H6	107.431
H5	N4	C7	108.903	H6	N4	C7	109.736
C7	C14	C10	110.450	C7	C14	H15	108.083
H8	C7	H9	107.906	H8	C7	C14	108.980
H9	C7	C14	108.159	C10	C14	H15	108.807
H11	C10	H12	108.847	H11	C10	H13	107.909
H11	C10	C14	110.829	H12	C10	H13	108.392
H12	C10	C14	109.498	H13	C10	C14	111.292

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

using model chemistry: MP2/CEP-121G*

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-121G*

States and conformations

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