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	hartrees
Energy at 0K	-228.565652
Energy at 298.15K	-228.578005
Nuclear repulsion energy	193.945113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3404	0.25
2	A	3480	3358	1.50
3	A	3418	3298	1.65
4	A	3387	3268	7.45
5	A	3128	3019	31.69
6	A	3107	2998	18.59
7	A	3105	2996	29.69
8	A	3050	2943	41.27
9	A	3045	2938	18.65
10	A	2907	2805	88.88
11	A	1709	1649	2.01
12	A	1703	1644	47.30
13	A	1569	1514	4.80
14	A	1554	1500	5.38
15	A	1524	1471	1.72
16	A	1452	1401	12.08
17	A	1421	1371	6.03
18	A	1419	1369	3.17
19	A	1390	1341	8.36
20	A	1369	1321	10.61
21	A	1287	1242	1.33
22	A	1220	1177	2.75
23	A	1165	1124	0.23
24	A	1086	1048	11.17
25	A	1065	1027	5.30
26	A	1024	988	1.01
27	A	945	912	5.01
28	A	892	861	3.50
29	A	838	808	33.16
30	A	729	703	138.52
31	A	623	601	257.98
32	A	491	474	5.62
33	A	461	445	31.44
34	A	387	373	75.47
35	A	364	351	1.05
36	A	258	249	6.82
37	A	235	227	7.00
38	A	210	203	92.61
39	A	115	111	11.82

Atom	x (Å)	y (Å)	z (Å)
N1	0.449	1.392	-0.203
H2	-0.397	1.887	0.097
H3	1.274	1.938	0.066
N4	-2.049	-0.140	0.024
H5	-2.194	0.708	-0.527
H6	-2.260	0.014	1.013
C7	-0.726	-0.752	-0.209
H8	-0.729	-1.766	0.209
H9	-0.582	-0.824	-1.292
C10	1.797	-0.652	-0.047
H11	1.820	-1.694	0.288
H12	1.882	-0.618	-1.138
H13	2.661	-0.133	0.384
C14	0.483	0.024	0.369
H15	0.403	0.003	1.474

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0252	1.0253	2.9387	2.7495	3.2729	2.4450	3.3956	2.6754	2.4529	3.4127	2.6397	2.7499	1.4828	2.1778
H2	1.0252		1.6720	2.6155	2.2380	2.7955	2.6771	3.6698	3.0514	3.3585	4.2167	3.6048	3.6762	2.0781	2.4670
H3	1.0253	1.6720		3.9191	3.7273	4.1332	3.3637	4.2136	3.5940	2.6447	3.6803	2.8906	2.5129	2.0934	2.5465
N4	2.9387	2.6155	3.9191		1.0211	1.0227	1.4760	2.1026	2.0859	3.8802	4.1782	4.1265	4.7237	2.5599	2.8527
H5	2.7495	2.2380	3.7273	1.0211		1.6898	2.0947	2.9680	2.3518	4.2435	4.7489	4.3296	5.0111	2.9043	3.3539
H6	3.2729	2.7955	4.1332	1.0227	1.6898		2.1050	2.4813	2.9711	4.2452	4.4821	4.7092	4.9628	2.8166	2.7027
C7	2.4450	2.6771	3.3637	1.4760	2.0947	2.1050		1.0969	1.0947	2.5302	2.7605	2.7717	3.4942	1.5484	2.1636
H8	3.3956	3.6698	4.2136	2.1026	2.9680	2.4813	1.0969		1.7786	2.7727	2.5517	3.1543	3.7672	2.1675	2.4524
H9	2.6754	3.0514	3.5940	2.0859	2.3518	2.9711	1.0947	1.7786		2.6901	3.0043	2.4769	3.7155	2.1471	3.0508
C10	2.4529	3.3585	2.6447	3.8802	4.2435	4.2452	2.5302	2.7727	2.6901		1.0956	1.0946	1.0967	1.5354	2.1650
H11	3.4127	4.2167	3.6803	4.1782	4.7489	4.4821	2.7605	2.5517	3.0043	1.0956		1.7880	1.7762	2.1793	2.5095
H12	2.6397	3.6048	2.8906	4.1265	4.3296	4.7092	2.7717	3.1543	2.4769	1.0946	1.7880		1.7782	2.1545	3.0656
H13	2.7499	3.6762	2.5129	4.7237	5.0111	4.9628	3.4942	3.7672	3.7155	1.0967	1.7762	1.7782		2.1843	2.5107
C14	1.4828	2.0781	2.0934	2.5599	2.9043	2.8166	1.5484	2.1675	2.1471	1.5354	2.1793	2.1545	2.1843		1.1085
H15	2.1778	2.4670	2.5465	2.8527	3.3539	2.7027	2.1636	2.4524	3.0508	2.1650	2.5095	3.0656	2.5107	1.1085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	107.508	N1	C14	C10	108.706
N1	C14	H15	113.581	H2	N1	H3	109.264
H2	N1	C14	110.575	H3	N1	C14	111.861
N4	C7	H8	108.721	N4	C7	H9	107.542
N4	C7	C14	115.628	H5	N4	H6	111.541
H5	N4	C7	112.763	H6	N4	C7	113.561
C7	C14	C10	110.263	C7	C14	H15	107.895
H8	C7	H9	108.495	H8	C7	C14	108.844
H9	C7	C14	107.408	C10	C14	H15	108.867
H11	C10	H12	109.441	H11	C10	H13	108.227
H11	C10	C14	110.739	H12	C10	H13	108.474
H12	C10	C14	108.852	H13	C10	C14	111.067

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

using model chemistry: B3LYP/3-21G

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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Number	Element	Mulliken	ESP
1	N	-0.651	-0.952
2	H	0.244	0.336
3	H	0.260	0.367
4	N	-0.664	-0.977
5	H	0.268	0.377
6	H	0.258	0.364
7	C	-0.181	0.196
8	H	0.184	0.021
9	H	0.206	0.051
10	C	-0.535	-0.575
11	H	0.183	0.119
12	H	0.203	0.156
13	H	0.178	0.160
14	C	-0.102	0.381
15	H	0.148	-0.024

	x	y	z	Total
	0.732	1.286	1.677	2.236
CHELPG
AIM
ESP	0.711	1.292	1.658	2.219

	x	y	z
x	7.139	-0.288	-0.139
y	-0.288	6.577	-0.204
z	-0.139	-0.204	5.630

<r²>	144.572
(<r²>)^1/2	12.024

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

using model chemistry: B3LYP/3-21G

States and conformations

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