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	hartrees
Energy at 0K	-229.817098
Energy at 298.15K	-229.829555
Nuclear repulsion energy	195.262107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3471	1.51
2	A	3614	3463	1.20
3	A	3531	3384	1.06
4	A	3527	3380	1.13
5	A	3144	3012	28.23
6	A	3131	3000	30.84
7	A	3109	2980	24.47
8	A	3056	2929	50.38
9	A	3050	2923	12.29
10	A	2946	2823	75.80
11	A	1646	1577	6.54
12	A	1638	1570	56.47
13	A	1481	1420	2.86
14	A	1471	1410	7.02
15	A	1459	1398	0.80
16	A	1414	1355	1.12
17	A	1393	1335	17.86
18	A	1383	1325	2.63
19	A	1363	1306	10.97
20	A	1328	1273	5.38
21	A	1258	1206	0.97
22	A	1197	1147	1.80
23	A	1180	1131	6.82
24	A	1131	1084	19.64
25	A	1047	1003	8.53
26	A	1029	986	0.95
27	A	958	918	3.10
28	A	889	852	40.20
29	A	875	838	60.23
30	A	825	791	84.42
31	A	781	749	112.32
32	A	494	473	1.02
33	A	466	446	18.60
34	A	368	353	2.21
35	A	335	321	44.42
36	A	258	247	11.11
37	A	238	228	27.20
38	A	214	205	13.87
39	A	120	115	3.89

Atom	x (Å)	y (Å)	z (Å)
N1	0.495	1.385	-0.217
H2	-0.281	1.932	0.144
H3	1.340	1.869	0.070
N4	-2.050	-0.132	0.033
H5	-2.154	0.754	-0.450
H6	-2.196	0.038	1.024
C7	-0.744	-0.720	-0.221
H8	-0.743	-1.739	0.192
H9	-0.625	-0.811	-1.310
C10	1.759	-0.685	-0.026
H11	1.752	-1.717	0.347
H12	1.889	-0.707	-1.116
H13	2.632	-0.180	0.410
C14	0.468	0.031	0.337
H15	0.375	0.037	1.442

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0152	1.0152	2.9733	2.7327	3.2547	2.4419	3.3847	2.6960	2.4335	3.3944	2.6700	2.7217	1.4627	2.1406
H2	1.0152		1.6236	2.7207	2.2910	2.8336	2.7162	3.7000	3.1229	3.3229	4.1822	3.6413	3.6074	2.0520	2.3886
H3	1.0152	1.6236		3.9368	3.7040	4.0945	3.3357	4.1676	3.5977	2.5903	3.6205	2.8884	2.4459	2.0515	2.4840
N4	2.9733	2.7207	3.9368		1.0144	1.0156	1.4551	2.0780	2.0728	3.8504	4.1319	4.1439	4.6975	2.5420	2.8097
H5	2.7327	2.2910	3.7040	1.0144		1.6393	2.0525	2.9358	2.3507	4.1913	4.6905	4.3502	4.9512	2.8314	3.2385
H6	3.2547	2.8336	4.0945	1.0156	1.6393		2.0571	2.4415	2.9383	4.1558	4.3735	4.6713	4.8714	2.7512	2.6044
C7	2.4419	2.7162	3.3357	1.4551	2.0525	2.0571		1.0997	1.0989	2.5111	2.7473	2.7810	3.4761	1.5308	2.1420
H8	3.3847	3.7000	4.1676	2.0780	2.9358	2.4415	1.0997		1.7691	2.7237	2.4999	3.1148	3.7235	2.1495	2.4423
H9	2.6960	3.1229	3.5977	2.0728	2.3507	2.9383	1.0989	1.7691		2.7107	3.0357	2.5235	3.7361	2.1479	3.0477
C10	2.4335	3.3229	2.5903	3.8504	4.1913	4.1558	2.5111	2.7237	2.7107		1.0972	1.0978	1.0982	1.5208	2.1435
H11	3.3944	4.1822	3.6205	4.1319	4.6905	4.3735	2.7473	2.4999	3.0357	1.0972		1.7830	1.7722	2.1694	2.4849
H12	2.6700	3.6413	2.8884	4.1439	4.3502	4.6713	2.7810	3.1148	2.5235	1.0978	1.7830		1.7768	2.1621	3.0643
H13	2.7217	3.6074	2.4459	4.6975	4.9512	4.8714	3.4761	3.7235	3.7361	1.0982	1.7722	1.7768		2.1751	2.4913
C14	1.4627	2.0520	2.0515	2.5420	2.8314	2.7512	1.5308	2.1495	2.1479	1.5208	2.1694	2.1621	2.1751		1.1092
H15	2.1406	2.3886	2.4840	2.8097	3.2385	2.6044	2.1420	2.4423	3.0477	2.1435	2.4849	3.0643	2.4913	1.1092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.301	N1	C14	C10	109.291
N1	C14	H15	111.942	H2	N1	H3	106.191
H2	N1	C14	110.511	H3	N1	C14	110.469
N4	C7	H8	108.047	N4	C7	H9	107.680
N4	C7	C14	116.691	H5	N4	H6	107.712
H5	N4	C7	111.174	H6	N4	C7	111.496
C7	C14	C10	110.749	C7	C14	H15	107.386
H8	C7	H9	107.148	H8	C7	C14	108.487
H9	C7	C14	108.409	C10	C14	H15	108.163
H11	C10	H12	108.643	H11	C10	H13	107.648
H11	C10	C14	110.884	H12	C10	H13	108.012
H12	C10	C14	110.266	H13	C10	C14	111.279

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.094
2	H	-0.038
3	H	-0.042
4	N	-0.325
5	H	-0.023
6	H	-0.011
7	C	0.986
8	H	-0.235
9	H	-0.200
10	C	0.667
11	H	-0.123
12	H	-0.034
13	H	-0.162
14	C	-0.033
15	H	-0.331

	x	y	z	Total
	0.985	0.909	1.638	2.116
CHELPG
AIM
ESP

	x	y	z
x	9.677	-0.113	-0.033
y	-0.113	8.813	0.007
z	-0.033	0.007	7.987

<r²>	143.943
(<r²>)^1/2	11.998

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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