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	hartrees
Energy at 0K	-229.614990
Energy at 298.15K	-229.627299
Nuclear repulsion energy	194.428244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3485	3461	0.02
2	A	3472	3448	0.35
3	A	3396	3373	4.65
4	A	3396	3372	0.95
5	A	3040	3019	26.19
6	A	3027	3006	29.82
7	A	2996	2975	25.94
8	A	2962	2941	33.30
9	A	2951	2930	30.96
10	A	2826	2807	81.03
11	A	1602	1591	2.94
12	A	1593	1582	50.29
13	A	1449	1439	3.59
14	A	1437	1427	6.17
15	A	1419	1410	0.84
16	A	1357	1348	3.66
17	A	1351	1341	11.11
18	A	1346	1336	1.46
19	A	1320	1311	10.82
20	A	1292	1284	6.81
21	A	1225	1217	1.17
22	A	1165	1157	2.72
23	A	1129	1122	3.59
24	A	1078	1071	12.17
25	A	1016	1009	9.64
26	A	991	985	0.93
27	A	926	920	10.26
28	A	873	867	67.29
29	A	852	846	66.22
30	A	803	797	97.32
31	A	764	759	81.43
32	A	478	475	1.03
33	A	454	451	19.15
34	A	354	352	6.28
35	A	339	337	39.47
36	A	248	246	6.06
37	A	228	226	31.36
38	A	210	209	14.60
39	A	118	117	4.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.491	1.391	-0.222
H2	-0.299	1.924	0.151
H3	1.330	1.884	0.092
N4	-2.063	-0.136	0.028
H5	-2.146	0.754	-0.465
H6	-2.196	0.056	1.023
C7	-0.744	-0.727	-0.213
H8	-0.742	-1.746	0.208
H9	-0.619	-0.826	-1.303
C10	1.769	-0.684	-0.031
H11	1.764	-1.721	0.332
H12	1.894	-0.694	-1.123
H13	2.645	-0.181	0.406
C14	0.474	0.032	0.342
H15	0.383	0.033	1.451

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0225	1.0221	2.9857	2.7233	3.2487	2.4519	3.3975	2.7053	2.4445	3.4080	2.6706	2.7401	1.4719	2.1575
H2	1.0225		1.6298	2.7147	2.2714	2.8023	2.7124	3.6966	3.1274	3.3327	4.1920	3.6451	3.6279	2.0527	2.3940
H3	1.0221	1.6298		3.9485	3.6966	4.0794	3.3481	4.1804	3.6177	2.6076	3.6389	2.9054	2.4686	2.0556	2.4836
N4	2.9857	2.7147	3.9485		1.0210	1.0223	1.4645	2.0900	2.0818	3.8709	4.1529	4.1587	4.7228	2.5611	2.8349
H5	2.7233	2.2714	3.6966	1.0210		1.6447	2.0545	2.9451	2.3524	4.1931	4.6956	4.3423	4.9584	2.8346	3.2540
H6	3.2487	2.8023	4.0794	1.0223	1.6447		2.0613	2.4548	2.9461	4.1690	4.3952	4.6802	4.8860	2.7557	2.6151
C7	2.4519	2.7124	3.3481	1.4645	2.0545	2.0613		1.1023	1.1017	2.5204	2.7527	2.7915	3.4883	1.5386	2.1493
H8	3.3975	3.6966	4.1804	2.0900	2.9451	2.4548	1.1023		1.7727	2.7364	2.5087	3.1345	3.7355	2.1573	2.4446
H9	2.7053	3.1274	3.6177	2.0818	2.3524	2.9461	1.1017	1.7727		2.7094	3.0250	2.5231	3.7403	2.1532	3.0545
C10	2.4445	3.3327	2.6076	3.8709	4.1931	4.1690	2.5204	2.7364	2.7094		1.0991	1.0997	1.1002	1.5258	2.1516
H11	3.4080	4.1920	3.6389	4.1529	4.6956	4.3952	2.7527	2.5087	3.0250	1.0991		1.7858	1.7755	2.1765	2.4971
H12	2.6706	3.6451	2.9054	4.1587	4.3423	4.6802	2.7915	3.1345	2.5231	1.0997	1.7858		1.7793	2.1661	3.0724
H13	2.7401	3.6279	2.4686	4.7228	4.9584	4.8860	3.4883	3.7355	3.7403	1.1002	1.7755	1.7793		2.1825	2.5003
C14	1.4719	2.0527	2.0556	2.5611	2.8346	2.7557	1.5386	2.1573	2.1532	1.5258	2.1765	2.1661	2.1825		1.1130
H15	2.1575	2.3940	2.4836	2.8349	3.2540	2.6151	2.1493	2.4446	3.0545	2.1516	2.4971	3.0724	2.5003	1.1130

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.048	N1	C14	C10	109.250
N1	C14	H15	112.423	H2	N1	H3	105.715
H2	N1	C14	109.431	H3	N1	C14	109.699
N4	C7	H8	108.194	N4	C7	H9	107.587
N4	C7	C14	117.020	H5	N4	H6	107.207
H5	N4	C7	110.222	H6	N4	C7	110.715
C7	C14	C10	110.665	C7	C14	H15	107.216
H8	C7	H9	107.085	H8	C7	C14	108.415
H9	C7	C14	108.133	C10	C14	H15	108.230
H11	C10	H12	108.613	H11	C10	H13	107.666
H11	C10	C14	110.978	H12	C10	H13	107.958
H12	C10	C14	110.119	H13	C10	C14	111.397

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.289
2	H	0.099
3	H	0.117
4	N	-0.305
5	H	0.126
6	H	0.117
7	C	-0.062
8	H	0.078
9	H	0.077
10	C	-0.282
11	H	0.085
12	H	0.094
13	H	0.083
14	C	0.019
15	H	0.043

	x	y	z	Total
	0.813	1.011	1.550	2.021
CHELPG
AIM
ESP

	x	y	z
x	9.450	-0.206	-0.060
y	-0.206	8.653	0.044
z	-0.060	0.044	7.589

<r²>	144.842
(<r²>)^1/2	12.035

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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