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	hartrees
Energy at 0K	-229.549852
Energy at 298.15K
HF Energy	-229.305705
Nuclear repulsion energy	195.079018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3408	0.04
2	A	3578	3395	0.47
3	A	3494	3314	2.40
4	A	3491	3312	0.73
5	A	3163	3001	30.12
6	A	3146	2985	32.43
7	A	3131	2971	26.45
8	A	3080	2922	43.26
9	A	3075	2917	15.98
10	A	2953	2802	83.77
11	A	1716	1628	4.00
12	A	1706	1618	58.12
13	A	1552	1473	2.78
14	A	1542	1463	4.29
15	A	1525	1447	0.45
16	A	1459	1384	4.98
17	A	1449	1375	7.02
18	A	1433	1359	7.60
19	A	1411	1338	8.46
20	A	1377	1306	12.39
21	A	1294	1228	1.07
22	A	1239	1175	5.26
23	A	1192	1131	4.87
24	A	1130	1072	8.78
25	A	1075	1020	13.19
26	A	1045	992	1.93
27	A	981	930	17.60
28	A	941	893	127.39
29	A	914	867	87.45
30	A	870	825	82.65
31	A	818	776	48.91
32	A	500	475	3.11
33	A	481	456	22.86
34	A	376	357	42.43
35	A	373	353	14.58
36	A	264	250	11.53
37	A	254	241	32.48
38	A	231	219	26.33
39	A	122	115	5.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.473	1.384	-0.216
H2	-0.305	1.918	0.161
H3	1.320	1.875	0.057
N4	-2.050	-0.135	0.026
H5	-2.134	0.747	-0.469
H6	-2.197	0.045	1.015
C7	-0.739	-0.733	-0.212
H8	-0.741	-1.745	0.209
H9	-0.613	-0.830	-1.295
C10	1.772	-0.671	-0.032
H11	1.782	-1.700	0.337
H12	1.889	-0.686	-1.120
H13	2.638	-0.154	0.395
C14	0.470	0.030	0.344
H15	0.383	0.028	1.447

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0163	1.0166	2.9550	2.6955	3.2312	2.4399	3.3836	2.6921	2.4382	3.3963	2.6659	2.7254	1.4657	2.1479
H2	1.0163		1.6294	2.6975	2.2610	2.7958	2.7121	3.6892	3.1254	3.3247	4.1808	3.6380	3.6070	2.0490	2.3870
H3	1.0166	1.6294		3.9243	3.6716	4.0792	3.3342	4.1686	3.5895	2.5869	3.6157	2.8753	2.4428	2.0517	2.4938
N4	2.9550	2.6975	3.9243		1.0153	1.0164	1.4601	2.0832	2.0720	3.8601	4.1513	4.1387	4.7027	2.5453	2.8228
H5	2.6955	2.2610	3.6716	1.0153		1.6435	2.0501	2.9348	2.3419	4.1786	4.6881	4.3196	4.9328	2.8207	3.2445
H6	3.2312	2.7958	4.0792	1.0164	1.6435		2.0584	2.4444	2.9349	4.1674	4.3981	4.6677	4.8791	2.7504	2.6167
C7	2.4399	2.7121	3.3342	1.4601	2.0501	2.0584		1.0962	1.0947	2.5189	2.7560	2.7808	3.4802	1.5343	2.1430
H8	3.3836	3.6892	4.1686	2.0832	2.9348	2.4444	1.0962		1.7651	2.7441	2.5270	3.1310	3.7398	2.1531	2.4376
H9	2.6921	3.1254	3.5895	2.0720	2.3419	2.9349	1.0947	1.7651		2.7035	3.0259	2.5118	3.7260	2.1446	3.0411
C10	2.4382	3.3247	2.5869	3.8601	4.1786	4.1674	2.5189	2.7441	2.7035		1.0938	1.0938	1.0952	1.5260	2.1460
H11	3.3963	4.1808	3.6157	4.1513	4.6881	4.3981	2.7560	2.5270	3.0259	1.0938		1.7780	1.7683	2.1717	2.4853
H12	2.6659	3.6380	2.8753	4.1387	4.3196	4.6677	2.7808	3.1310	2.5118	1.0938	1.7780		1.7720	2.1607	3.0600
H13	2.7254	3.6070	2.4428	4.7027	4.9328	4.8791	3.4802	3.7398	3.7260	1.0952	1.7683	1.7720		2.1766	2.4946
C14	1.4657	2.0490	2.0517	2.5453	2.8207	2.7504	1.5343	2.1531	2.1446	1.5260	2.1717	2.1607	2.1766		1.1062
H15	2.1479	2.3870	2.4938	2.8228	3.2445	2.6167	2.1430	2.4376	3.0411	2.1460	2.4853	3.0600	2.4946	1.1062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.819	N1	C14	C10	109.152
N1	C14	H15	112.510	H2	N1	H3	106.549
H2	N1	C14	109.961	H3	N1	C14	110.168
N4	C7	H8	108.316	N4	C7	H9	107.533
N4	C7	C14	116.407	H5	N4	H6	107.990
H5	N4	C7	110.538	H6	N4	C7	111.171
C7	C14	C10	110.791	C7	C14	H15	107.399
H8	C7	H9	107.348	H8	C7	C14	108.730
H9	C7	C14	108.164	C10	C14	H15	108.173
H11	C10	H12	108.732	H11	C10	H13	107.770
H11	C10	C14	110.899	H12	C10	H13	108.098
H12	C10	C14	110.031	H13	C10	C14	111.216

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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