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	hartrees
Energy at 0K	-229.929651
Energy at 298.15K	-229.942112
Nuclear repulsion energy	194.978094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3455	0.36
2	A	3561	3442	0.32
3	A	3489	3373	1.81
4	A	3487	3371	0.24
5	A	3095	2991	33.23
6	A	3081	2978	34.11
7	A	3061	2959	25.88
8	A	3026	2924	42.66
9	A	3019	2918	22.28
10	A	2902	2805	79.83
11	A	1657	1601	7.70
12	A	1650	1594	48.71
13	A	1503	1452	3.21
14	A	1493	1443	5.88
15	A	1479	1430	0.56
16	A	1412	1365	6.98
17	A	1408	1361	4.90
18	A	1395	1348	5.31
19	A	1373	1327	9.08
20	A	1347	1302	7.64
21	A	1264	1222	0.89
22	A	1204	1164	3.42
23	A	1161	1122	4.11
24	A	1094	1057	15.52
25	A	1050	1015	9.17
26	A	1014	980	1.41
27	A	948	916	7.42
28	A	898	868	43.20
29	A	874	844	92.20
30	A	828	800	102.56
31	A	780	754	94.41
32	A	491	474	0.47
33	A	470	454	18.48
34	A	367	354	2.38
35	A	343	331	44.35
36	A	259	250	7.66
37	A	235	227	26.00
38	A	216	209	18.92
39	A	120	116	3.87

Atom	x (Å)	y (Å)	z (Å)
N1	0.499	1.390	-0.217
H2	-0.278	1.932	0.142
H3	1.341	1.872	0.074
N4	-2.059	-0.131	0.032
H5	-2.160	0.750	-0.455
H6	-2.206	0.040	1.020
C7	-0.746	-0.722	-0.219
H8	-0.746	-1.734	0.193
H9	-0.627	-0.814	-1.301
C10	1.764	-0.689	-0.027
H11	1.758	-1.715	0.341
H12	1.893	-0.709	-1.111
H13	2.632	-0.187	0.405
C14	0.471	0.030	0.338
H15	0.379	0.035	1.437

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0131	1.0132	2.9859	2.7454	3.2657	2.4511	3.3877	2.7017	2.4406	3.3968	2.6734	2.7242	1.4684	2.1412
H2	1.0131		1.6215	2.7277	2.3016	2.8402	2.7190	3.6968	3.1218	3.3269	4.1821	3.6411	3.6091	2.0532	2.3893
H3	1.0132	1.6215		3.9462	3.7147	4.1025	3.3421	4.1684	3.6025	2.5975	3.6215	2.8932	2.4524	2.0540	2.4816
N4	2.9859	2.7277	3.9462		1.0119	1.0132	1.4611	2.0786	2.0721	3.8637	4.1439	4.1536	4.7057	2.5528	2.8186
H5	2.7454	2.3016	3.7147	1.0119		1.6372	2.0547	2.9314	2.3481	4.2017	4.6974	4.3572	4.9581	2.8406	3.2465
H6	3.2657	2.8402	4.1025	1.0132	1.6372		2.0607	2.4427	2.9342	4.1700	4.3880	4.6796	4.8819	2.7619	2.6184
C7	2.4511	2.7190	3.3421	1.4611	2.0547	2.0607		1.0932	1.0924	2.5177	2.7516	2.7853	3.4766	1.5351	2.1405
H8	3.3877	3.6968	4.1684	2.0786	2.9314	2.4427	1.0932		1.7585	2.7278	2.5081	3.1162	3.7214	2.1483	2.4383
H9	2.7017	3.1218	3.6025	2.0721	2.3481	2.9342	1.0924	1.7585		2.7119	3.0327	2.5287	3.7315	2.1458	3.0382
C10	2.4406	3.3269	2.5975	3.8637	4.2017	4.1700	2.5177	2.7278	2.7119		1.0909	1.0913	1.0920	1.5245	2.1418
H11	3.3968	4.1821	3.6215	4.1439	4.6974	4.3880	2.7516	2.5081	3.0327	1.0909		1.7719	1.7621	2.1691	2.4832
H12	2.6734	3.6411	2.8932	4.1536	4.3572	4.6796	2.7853	3.1162	2.5287	1.0913	1.7719		1.7659	2.1608	3.0557
H13	2.7242	3.6091	2.4524	4.7057	4.9581	4.8819	3.4766	3.7214	3.7315	1.0920	1.7621	1.7659		2.1732	2.4878
C14	1.4684	2.0532	2.0540	2.5528	2.8406	2.7619	1.5351	2.1483	2.1458	1.5245	2.1691	2.1608	2.1732		1.1028
H15	2.1412	2.3893	2.4816	2.8186	3.2465	2.6184	2.1405	2.4383	3.0382	2.1418	2.4832	3.0557	2.4878	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.364	N1	C14	C10	109.253
N1	C14	H15	111.984	H2	N1	H3	106.308
H2	N1	C14	110.316	H3	N1	C14	110.380
N4	C7	H8	108.065	N4	C7	H9	107.604
N4	C7	C14	116.843	H5	N4	H6	107.890
H5	N4	C7	111.072	H6	N4	C7	111.499
C7	C14	C10	110.747	C7	C14	H15	107.339
H8	C7	H9	107.137	H8	C7	C14	108.475
H9	C7	C14	108.327	C10	C14	H15	108.145
H11	C10	H12	108.589	H11	C10	H13	107.654
H11	C10	C14	110.984	H12	C10	H13	107.965
H12	C10	C14	110.294	H13	C10	C14	111.242

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

using model chemistry: B3LYP/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	ESP
1	N	-0.329	-0.855
2	H	0.108	0.272
3	H	0.124	0.335
4	N	-0.341	-0.927
5	H	0.133	0.355
6	H	0.124	0.321
7	C	-0.066	0.364
8	H	0.086	-0.017
9	H	0.086	-0.003
10	C	-0.298	-0.399
11	H	0.088	0.069
12	H	0.096	0.105
13	H	0.087	0.118
14	C	0.045	0.298
15	H	0.057	-0.036

	x	y	z	Total
	0.847	0.986	1.579	2.045
CHELPG
AIM
ESP	0.849	0.975	1.543	2.013

	x	y	z
x	8.990	-0.205	-0.074
y	-0.205	8.272	0.027
z	-0.074	0.027	7.315

<r²>	144.453
(<r²>)^1/2	12.019

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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