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	hartrees
Energy at 0K	-229.772849
Energy at 298.15K	-229.785302
Nuclear repulsion energy	195.262470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3464	0.35
2	A	3593	3455	0.34
3	A	3514	3378	1.17
4	A	3510	3375	0.42
5	A	3129	3008	25.75
6	A	3114	2994	29.08
7	A	3086	2967	25.86
8	A	3040	2922	34.01
9	A	3032	2915	26.31
10	A	2912	2799	78.57
11	A	1657	1593	1.84
12	A	1646	1582	55.44
13	A	1495	1438	2.17
14	A	1483	1426	4.65
15	A	1468	1411	0.48
16	A	1412	1358	0.90
17	A	1400	1346	14.80
18	A	1392	1338	2.73
19	A	1373	1320	10.03
20	A	1337	1285	9.48
21	A	1264	1215	1.05
22	A	1204	1157	4.65
23	A	1174	1128	5.25
24	A	1124	1081	11.12
25	A	1049	1008	11.42
26	A	1024	984	1.29
27	A	958	921	10.26
28	A	907	872	94.24
29	A	884	850	68.54
30	A	839	806	87.34
31	A	798	767	65.22
32	A	491	472	1.27
33	A	463	446	20.88
34	A	363	349	5.55
35	A	357	344	41.84
36	A	254	244	6.17
37	A	235	226	26.41
38	A	215	207	23.34
39	A	119	114	4.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.483	1.386	-0.222
H2	-0.296	1.916	0.157
H3	1.320	1.873	0.080
N4	-2.052	-0.135	0.027
H5	-2.129	0.746	-0.468
H6	-2.180	0.065	1.014
C7	-0.743	-0.729	-0.210
H8	-0.741	-1.740	0.217
H9	-0.618	-0.838	-1.294
C10	1.765	-0.678	-0.031
H11	1.762	-1.711	0.332
H12	1.892	-0.691	-1.119
H13	2.636	-0.176	0.404
C14	0.470	0.034	0.340
H15	0.384	0.038	1.445

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0150	1.0150	2.9666	2.6999	3.2193	2.4437	3.3851	2.7027	2.4372	3.3957	2.6651	2.7325	1.4635	2.1456
H2	1.0150		1.6186	2.7032	2.2622	2.7771	2.7066	3.6831	3.1287	3.3181	4.1733	3.6341	3.6099	2.0396	2.3765
H3	1.0150	1.6186		3.9257	3.6697	4.0495	3.3332	4.1622	3.6047	2.5924	3.6201	2.8879	2.4567	2.0427	2.4718
N4	2.9666	2.7032	3.9257		1.0141	1.0153	1.4571	2.0812	2.0727	3.8561	4.1382	4.1443	4.7038	2.5475	2.8240
H5	2.6999	2.2622	3.6697	1.0141		1.6327	2.0403	2.9288	2.3393	4.1691	4.6708	4.3188	4.9311	2.8134	3.2367
H6	3.2193	2.7771	4.0495	1.0153	1.6327		2.0481	2.4426	2.9299	4.1485	4.3772	4.6584	4.8611	2.7351	2.6003
C7	2.4437	2.7066	3.3332	1.4571	2.0403	2.0481		1.0978	1.0969	2.5146	2.7446	2.7869	3.4785	1.5349	2.1437
H8	3.3851	3.6831	4.1622	2.0812	2.9288	2.4426	1.0978		1.7642	2.7327	2.5057	3.1324	3.7265	2.1518	2.4362
H9	2.7027	3.1287	3.6047	2.0727	2.3393	2.9299	1.0969	1.7642		2.7019	3.0122	2.5200	3.7299	2.1485	3.0453
C10	2.4372	3.3181	2.5924	3.8561	4.1691	4.1485	2.5146	2.7327	2.7019		1.0946	1.0951	1.0958	1.5237	2.1444
H11	3.3957	4.1733	3.6201	4.1382	4.6708	4.3772	2.7446	2.5057	3.0122	1.0946		1.7779	1.7680	2.1712	2.4890
H12	2.6651	3.6341	2.8879	4.1443	4.3188	4.6584	2.7869	3.1324	2.5200	1.0951	1.7779		1.7715	2.1621	3.0621
H13	2.7325	3.6099	2.4567	4.7038	4.9311	4.8611	3.4785	3.7265	3.7299	1.0958	1.7680	1.7715		2.1771	2.4905
C14	1.4635	2.0396	2.0427	2.5475	2.8134	2.7351	1.5349	2.1518	2.1485	1.5237	2.1712	2.1621	2.1771		1.1081
H15	2.1456	2.3765	2.4718	2.8240	3.2367	2.6003	2.1437	2.4362	3.0453	2.1444	2.4890	3.0621	2.4905	1.1081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.150	N1	C14	C10	109.329
N1	C14	H15	112.359	H2	N1	H3	105.751
H2	N1	C14	109.420	H3	N1	C14	109.680
N4	C7	H8	108.278	N4	C7	H9	107.662
N4	C7	C14	116.714	H5	N4	H6	107.125
H5	N4	C7	110.009	H6	N4	C7	110.594
C7	C14	C10	110.598	C7	C14	H15	107.300
H8	C7	H9	106.996	H8	C7	C14	108.500
H9	C7	C14	108.294	C10	C14	H15	108.092
H11	C10	H12	108.577	H11	C10	H13	107.645
H11	C10	C14	110.980	H12	C10	H13	107.914
H12	C10	C14	110.228	H13	C10	C14	111.381

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

using model chemistry: B3PW91/6-31G(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	-0.560
2	H	0.233
3	H	0.245
4	N	-0.564
5	H	0.250
6	H	0.240
7	C	-0.147
8	H	0.121
9	H	0.133
10	C	-0.441
11	H	0.138
12	H	0.149
13	H	0.130
14	C	-0.001
15	H	0.074

	x	y	z	Total
	0.875	1.061	1.559	2.079
CHELPG
AIM
ESP

	x	y	z
x	8.022	-0.223	-0.099
y	-0.223	7.392	-0.039
z	-0.099	-0.039	6.444

<r²>	143.137
(<r²>)^1/2	11.964

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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