CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-268.251418
Energy at 298.15K	-268.266361
HF Energy	-267.337165
Nuclear repulsion energy	268.879426

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3538	3321	0.10
2	A	3495	3280	1.14
3	A	3196	3000	35.51
4	A	3169	2975	44.29
5	A	3096	2906	0.76
6	A	3076	2887	39.19
7	A	1735	1628	17.83
8	A	1730	1624	39.71
9	A	1570	1473	10.90
10	A	1564	1468	5.18
11	A	1541	1447	0.83
12	A	1478	1387	12.49
13	A	1421	1334	5.24
14	A	1329	1247	7.92
15	A	1282	1204	26.84
16	A	1152	1082	6.77
17	A	1064	999	0.94
18	A	982	922	172.56
19	A	951	893	133.62
20	A	919	863	119.42
21	A	759	713	9.38
22	A	529	496	12.49
23	A	439	412	11.95
24	A	377	354	0.10
25	A	277	260	0.24
26	A	268	252	6.34
27	A	3628	3406	0.03
28	A	3583	3363	0.69
29	A	3192	2996	0.64
30	A	3167	2972	14.20
31	A	3122	2930	35.41
32	A	3092	2902	31.96
33	A	1554	1459	1.03
34	A	1545	1450	0.10
35	A	1471	1380	10.62
36	A	1444	1355	5.31
37	A	1398	1312	0.01
38	A	1220	1145	0.44
39	A	1097	1029	1.03
40	A	1035	971	0.58
41	A	980	920	0.31
42	A	885	830	0.05
43	A	466	437	1.48
44	A	364	341	18.53
45	A	324	304	2.27
46	A	296	278	89.64
47	A	236	222	0.26
48	A	121	114	2.16

Unscaled Zero Point Vibrational Energy (zpe) 37577.1 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 35269.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31G*

A	B	C
0.14746	0.08548	0.08479

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.368	0.224	0.000
H2	1.510	0.813	0.880
H3	1.510	0.813	-0.880
N4	1.902	-1.027	0.000
H5	1.646	-1.578	0.816
H6	1.646	-1.578	-0.816
N7	-0.903	1.597	0.000
H8	-0.542	2.096	-0.814
H9	-0.542	2.096	0.814
C10	1.179	0.244	0.000
C11	-0.903	-0.469	-1.254
C12	-0.903	-0.469	1.254
H13	-0.535	0.030	-2.159
H14	-0.535	0.030	2.159
H15	-0.595	-1.518	1.295
H16	-0.595	-1.518	-1.295
H17	-1.995	-0.428	-1.261
H18	-1.995	-0.428	1.261

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1558	2.1558	2.5920	2.8229	2.8229	1.4740	2.0490	2.0490	1.5466	1.5293	1.5293	2.1743	2.1743	2.1824	2.1824	2.1597	2.1597
H2	2.1558		1.7591	2.0774	2.3961	2.9346	2.6851	2.9536	2.4208	1.0986	3.4668	2.7579	3.7458	2.5365	3.1682	3.8202	4.2908	3.7380
H3	2.1558	1.7591		2.0774	2.9346	2.3961	2.6851	2.4208	2.9536	1.0986	2.7579	3.4668	2.5365	3.7458	3.8202	3.1682	3.7380	4.2908
N4	2.5920	2.0774	2.0774		1.0171	1.0171	3.8415	4.0488	4.0488	1.4633	3.1232	3.1232	3.4240	3.4240	2.8553	2.8553	4.1404	4.1404
H5	2.8229	2.3961	2.9346	1.0171		1.6319	4.1528	4.5765	4.2764	2.0508	3.4662	2.8144	4.0247	3.0250	2.2923	3.0792	4.3476	3.8450
H6	2.8229	2.9346	2.3961	1.0171	1.6319		4.1528	4.2764	4.5765	2.0508	2.8144	3.4662	3.0250	4.0247	3.0792	2.2923	3.8450	4.3476
N7	1.4740	2.6851	2.6851	3.8415	4.1528	4.1528		1.0205	1.0205	2.4824	2.4168	2.4168	2.6930	2.6930	3.3879	3.3879	2.6237	2.6237
H8	2.0490	2.9536	2.4208	4.0488	4.5765	4.2764	1.0205		1.6278	2.6555	2.6272	3.3144	2.4652	3.6203	4.1849	3.6465	2.9462	3.5759
H9	2.0490	2.4208	2.9536	4.0488	4.2764	4.5765	1.0205	1.6278		2.6555	3.3144	2.6272	3.6203	2.4652	3.6465	4.1849	3.5759	2.9462
C10	1.5466	1.0986	1.0986	1.4633	2.0508	2.0508	2.4824	2.6555	2.6555		2.5327	2.5327	2.7652	2.7652	2.8158	2.8158	3.4810	3.4810
C11	1.5293	3.4668	2.7579	3.1232	3.4662	2.8144	2.4168	2.6272	3.3144	2.5327		2.5083	1.0970	3.4692	2.7740	1.0946	1.0932	2.7429
C12	1.5293	2.7579	3.4668	3.1232	2.8144	3.4662	2.4168	3.3144	2.6272	2.5327	2.5083		3.4692	1.0970	1.0946	2.7740	2.7429	1.0932
H13	2.1743	3.7458	2.5365	3.4240	4.0247	3.0250	2.6930	2.4652	3.6203	2.7652	1.0970	3.4692		4.3185	3.7860	1.7743	1.7740	3.7473
H14	2.1743	2.5365	3.7458	3.4240	3.0250	4.0247	2.6930	3.6203	2.4652	2.7652	3.4692	1.0970	4.3185		1.7743	3.7860	3.7473	1.7740
H15	2.1824	3.1682	3.8202	2.8553	2.2923	3.0792	3.3879	4.1849	3.6465	2.8158	2.7740	1.0946	3.7860	1.7743		2.5901	3.1126	1.7757
H16	2.1824	3.8202	3.1682	2.8553	3.0792	2.2923	3.3879	3.6465	4.1849	2.8158	1.0946	2.7740	1.7743	3.7860	2.5901		1.7757	3.1126
H17	2.1597	4.2908	3.7380	4.1404	4.3476	3.8450	2.6237	2.9462	3.5759	3.4810	1.0932	2.7429	1.7740	3.7473	3.1126	1.7757		2.5230
H18	2.1597	3.7380	4.2908	4.1404	3.8450	4.3476	2.6237	3.5759	2.9462	3.4810	2.7429	1.0932	3.7473	1.7740	1.7757	3.1126	2.5230

picture of 2-Methyl-1,2-propanediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N7	H8	109.097	C1	N7	H9	109.097
C1	C10	H2	107.967	C1	C10	H3	107.967
C1	C10	N4	118.869	C1	C11	H13	110.694
C1	C11	H16	111.481	C1	C11	H17	109.758
C1	C12	H14	110.694	C1	C12	H15	111.481
C1	C12	H18	109.758	H2	C10	H3	106.375
H2	C10	N4	107.513	H3	C10	N4	107.513
H5	N4	H6	106.687	H5	N4	C10	110.246
H6	N4	C10	110.246	N7	C1	C10	110.513
N7	C1	C11	107.152	N7	C1	C12	107.152
H8	N7	H9	105.788	C10	C1	C11	110.853
C10	C1	C12	110.853	C11	C1	C12	110.186
H13	C11	H16	108.117	H13	C11	H17	108.183
H14	C12	H15	108.117	H14	C12	H18	108.183
H15	C12	H18	108.516	H16	C11	H17	108.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₂N₂ (2-Methyl-1,2-propanediamine)

using model chemistry: MP3/6-31G*

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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All results from a given calculation for C4H12N2 (2-Methyl-1,2-propanediamine)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₄H₁₂N₂ (2-Methyl-1,2-propanediamine)