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	hartrees
Energy at 0K	-229.854314
Energy at 298.15K	-229.866772
Nuclear repulsion energy	194.726148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3571	3446	0.04
2	A	3562	3438	0.22
3	A	3489	3367	1.44
4	A	3483	3361	0.69
5	A	3111	3002	29.86
6	A	3095	2987	31.57
7	A	3072	2964	26.29
8	A	3031	2925	33.98
9	A	3023	2917	26.13
10	A	2899	2798	79.00
11	A	1660	1602	1.90
12	A	1650	1593	49.98
13	A	1502	1449	1.69
14	A	1490	1438	3.68
15	A	1475	1424	0.26
16	A	1413	1364	0.96
17	A	1407	1358	10.57
18	A	1398	1349	3.78
19	A	1376	1328	10.78
20	A	1345	1298	12.01
21	A	1266	1221	0.99
22	A	1206	1164	4.73
23	A	1165	1124	4.18
24	A	1107	1068	10.62
25	A	1050	1013	10.64
26	A	1018	982	1.44
27	A	954	921	11.99
28	A	908	877	87.69
29	A	886	855	75.81
30	A	838	809	91.49
31	A	794	767	55.03
32	A	490	473	0.91
33	A	466	450	19.53
34	A	365	352	1.52
35	A	356	343	44.14
36	A	257	248	5.70
37	A	238	229	29.44
38	A	216	208	19.24
39	A	118	114	4.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.488	1.390	-0.222
H2	-0.292	1.922	0.152
H3	1.326	1.877	0.082
N4	-2.060	-0.135	0.030
H5	-2.138	0.752	-0.459
H6	-2.187	0.058	1.020
C7	-0.746	-0.729	-0.215
H8	-0.745	-1.742	0.208
H9	-0.625	-0.831	-1.300
C10	1.771	-0.682	-0.029
H11	1.768	-1.713	0.339
H12	1.899	-0.700	-1.116
H13	2.640	-0.176	0.405
C14	0.471	0.033	0.340
H15	0.382	0.036	1.444

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0158	1.0160	2.9802	2.7128	3.2361	2.4523	3.3932	2.7084	2.4447	3.4033	2.6755	2.7344	1.4693	2.1490
H2	1.0158		1.6205	2.7149	2.2689	2.7962	2.7148	3.6923	3.1303	3.3274	4.1829	3.6448	3.6148	2.0468	2.3834
H3	1.0160	1.6205		3.9392	3.6822	4.0658	3.3429	4.1717	3.6131	2.6003	3.6266	2.8993	2.4592	2.0496	2.4768
N4	2.9802	2.7149	3.9392		1.0151	1.0165	1.4631	2.0844	2.0766	3.8703	4.1527	4.1605	4.7155	2.5557	2.8270
H5	2.7128	2.2689	3.6822	1.0151		1.6337	2.0472	2.9331	2.3457	4.1855	4.6873	4.3403	4.9434	2.8218	3.2372
H6	3.2361	2.7962	4.0658	1.0165	1.6337		2.0546	2.4452	2.9344	4.1609	4.3871	4.6728	4.8719	2.7439	2.6038
C7	2.4523	2.7148	3.3429	1.4631	2.0472	2.0546		1.0973	1.0964	2.5239	2.7561	2.7946	3.4865	1.5392	2.1468
H8	3.3932	3.6923	4.1717	2.0844	2.9331	2.4452	1.0973		1.7654	2.7399	2.5169	3.1354	3.7348	2.1551	2.4411
H9	2.7084	3.1303	3.6131	2.0766	2.3457	2.9344	1.0964	1.7654		2.7162	3.0319	2.5346	3.7416	2.1533	3.0487
C10	2.4447	3.3274	2.6003	3.8703	4.1855	4.1609	2.5239	2.7399	2.7162		1.0945	1.0949	1.0957	1.5283	2.1483
H11	3.4033	4.1829	3.6266	4.1527	4.6873	4.3871	2.7561	2.5169	3.0319	1.0945		1.7779	1.7682	2.1748	2.4909
H12	2.6755	3.6448	2.8993	4.1605	4.3403	4.6728	2.7946	3.1354	2.5346	1.0949	1.7779		1.7713	2.1670	3.0657
H13	2.7344	3.6148	2.4592	4.7155	4.9434	4.8719	3.4865	3.7348	3.7416	1.0957	1.7682	1.7713		2.1800	2.4949
C14	1.4693	2.0468	2.0496	2.5557	2.8218	2.7439	1.5392	2.1551	2.1533	1.5283	2.1748	2.1670	2.1800		1.1075
H15	2.1490	2.3834	2.4768	2.8270	3.2372	2.6038	2.1468	2.4411	3.0487	2.1483	2.4909	3.0657	2.4949	1.1075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.180	N1	C14	C10	109.264
N1	C14	H15	112.258	H2	N1	H3	105.803
H2	N1	C14	109.549	H3	N1	C14	109.768
N4	C7	H8	108.143	N4	C7	H9	107.582
N4	C7	C14	116.676	H5	N4	H6	107.052
H5	N4	C7	110.074	H6	N4	C7	110.616
C7	C14	C10	110.729	C7	C14	H15	107.288
H8	C7	H9	107.168	H8	C7	C14	108.490
H9	C7	C14	108.407	C10	C14	H15	108.114
H11	C10	H12	108.597	H11	C10	H13	107.672
H11	C10	C14	110.945	H12	C10	H13	107.921
H12	C10	C14	110.304	H13	C10	C14	111.288

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

using model chemistry: B3LYP/6-31G(2df,p)

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
1	N	-0.515
2	H	0.212
3	H	0.222
4	N	-0.515
5	H	0.228
6	H	0.219
7	C	-0.109
8	H	0.095
9	H	0.107
10	C	-0.376
11	H	0.113
12	H	0.125
13	H	0.105
14	C	0.045
15	H	0.044

	x	y	z	Total
	0.861	1.032	1.540	2.044
CHELPG
AIM
ESP

	x	y	z
x	8.041	-0.222	-0.106
y	-0.222	7.417	-0.036
z	-0.106	-0.036	6.438

<r²>	144.108
(<r²>)^1/2	12.004

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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