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	hartrees
Energy at 0K	-229.827654
Energy at 298.15K	-229.840158
Nuclear repulsion energy	194.521986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3413	0.38
2	A	3542	3402	0.99
3	A	3462	3325	4.19
4	A	3459	3322	1.58
5	A	3124	3000	34.30
6	A	3107	2984	35.57
7	A	3092	2969	27.72
8	A	3048	2927	44.54
9	A	3041	2920	20.18
10	A	2909	2793	91.24
11	A	1698	1631	4.33
12	A	1688	1621	53.90
13	A	1532	1471	2.36
14	A	1521	1460	4.16
15	A	1504	1444	0.39
16	A	1438	1381	5.92
17	A	1430	1374	5.07
18	A	1416	1360	6.33
19	A	1393	1338	11.12
20	A	1361	1307	13.89
21	A	1279	1229	1.12
22	A	1221	1173	5.43
23	A	1175	1128	4.20
24	A	1112	1068	9.68
25	A	1063	1021	12.55
26	A	1026	986	1.41
27	A	963	925	16.46
28	A	923	886	107.79
29	A	899	863	91.44
30	A	852	818	92.38
31	A	802	770	53.66
32	A	493	473	2.45
33	A	474	455	22.95
34	A	368	353	30.90
35	A	367	352	25.19
36	A	259	249	9.25
37	A	248	238	41.36
38	A	224	215	18.17
39	A	119	114	5.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.484	1.390	-0.222
H2	-0.299	1.920	0.158
H3	1.323	1.882	0.084
N4	-2.062	-0.135	0.025
H5	-2.134	0.752	-0.470
H6	-2.195	0.063	1.017
C7	-0.746	-0.733	-0.209
H8	-0.750	-1.742	0.223
H9	-0.624	-0.844	-1.294
C10	1.774	-0.679	-0.033
H11	1.777	-1.711	0.337
H12	1.897	-0.697	-1.122
H13	2.646	-0.169	0.397
C14	0.473	0.032	0.342
H15	0.389	0.036	1.448

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0191	1.0193	2.9780	2.7066	3.2363	2.4537	3.3963	2.7146	2.4461	3.4063	2.6764	2.7363	1.4711	2.1518
H2	1.0191		1.6246	2.7102	2.2639	2.7892	2.7150	3.6905	3.1385	3.3306	4.1868	3.6482	3.6188	2.0487	2.3850
H3	1.0193	1.6246		3.9405	3.6794	4.0687	3.3470	4.1776	3.6221	2.6031	3.6301	2.9041	2.4605	2.0523	2.4775
N4	2.9780	2.7102	3.9405		1.0182	1.0196	1.4644	2.0839	2.0757	3.8750	4.1618	4.1596	4.7221	2.5600	2.8390
H5	2.7066	2.2639	3.6794	1.0182		1.6397	2.0495	2.9353	2.3463	4.1854	4.6924	4.3330	4.9445	2.8244	3.2494
H6	3.2363	2.7892	4.0687	1.0196	1.6397		2.0581	2.4444	2.9371	4.1721	4.4032	4.6789	4.8853	2.7522	2.6200
C7	2.4537	2.7150	3.3470	1.4644	2.0495	2.0581		1.0980	1.0968	2.5268	2.7607	2.7959	3.4908	1.5406	2.1504
H8	3.3963	3.6905	4.1776	2.0839	2.9353	2.4444	1.0980		1.7670	2.7513	2.5306	3.1476	3.7465	2.1582	2.4416
H9	2.7146	3.1385	3.6221	2.0757	2.3463	2.9371	1.0968	1.7670		2.7148	3.0295	2.5312	3.7423	2.1553	3.0521
C10	2.4461	3.3306	2.6031	3.8750	4.1854	4.1721	2.5268	2.7513	2.7148		1.0958	1.0959	1.0972	1.5292	2.1496
H11	3.4063	4.1868	3.6301	4.1618	4.6924	4.4032	2.7607	2.5306	3.0295	1.0958		1.7800	1.7702	2.1766	2.4925
H12	2.6764	3.6482	2.9041	4.1596	4.3330	4.6789	2.7959	3.1476	2.5312	1.0959	1.7800		1.7737	2.1678	3.0677
H13	2.7363	3.6188	2.4605	4.7221	4.9445	4.8853	3.4908	3.7465	3.7423	1.0972	1.7702	1.7737		2.1823	2.4971
C14	1.4711	2.0487	2.0523	2.5600	2.8244	2.7522	1.5406	2.1582	2.1553	1.5292	2.1766	2.1678	2.1823		1.1089
H15	2.1518	2.3850	2.4775	2.8390	3.2494	2.6200	2.1504	2.4416	3.0521	2.1496	2.4925	3.0677	2.4971	1.1089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.094	N1	C14	C10	109.216
N1	C14	H15	112.269	H2	N1	H3	105.694
H2	N1	C14	109.370	H3	N1	C14	109.659
N4	C7	H8	107.975	N4	C7	H9	107.411
N4	C7	C14	116.815	H5	N4	H6	107.151
H5	N4	C7	109.987	H6	N4	C7	110.618
C7	C14	C10	110.792	C7	C14	H15	107.385
H8	C7	H9	107.235	H8	C7	C14	108.590
H9	C7	C14	108.436	C10	C14	H15	108.082
H11	C10	H12	108.612	H11	C10	H13	107.646
H11	C10	C14	110.946	H12	C10	H13	107.951
H12	C10	C14	110.249	H13	C10	C14	111.324

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	CHELPG	ESP
1	N	-0.719	-0.930	-0.919
2	H	0.281	0.307	0.305
3	H	0.294	0.357	0.359
4	N	-0.717	-0.953	-0.960
5	H	0.300	0.363	0.368
6	H	0.288	0.334	0.339
7	C	-0.121	0.369	0.338
8	H	0.133	-0.029	-0.012
9	H	0.147	-0.005	0.010
10	C	-0.447	-0.359	-0.418
11	H	0.144	0.057	0.074
12	H	0.158	0.096	0.114
13	H	0.136	0.105	0.122
14	C	0.028	0.341	0.317
15	H	0.095	-0.053	-0.037

	x	y	z	Total
	0.996	1.166	1.751	2.327
CHELPG	0.972	1.179	1.727	2.306
AIM
ESP	0.987	1.164	1.719	2.299

	x	y	z
x	7.660	-0.233	-0.119
y	-0.233	7.099	-0.083
z	-0.119	-0.083	6.170

<r²>	144.452
(<r²>)^1/2	12.019

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

using model chemistry: B3LYP/6-31G*

States and conformations

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