CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-267.820254
Energy at 298.15K	-267.834959
HF Energy	-267.226125
Nuclear repulsion energy	266.151010

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3404	0.98
2	A	3488	3338	1.57
3	A	3162	3026	42.57
4	A	3131	2996	53.83
5	A	3050	2918	0.69
6	A	3031	2900	45.53
7	A	1745	1670	25.49
8	A	1732	1657	32.67
9	A	1578	1510	10.83
10	A	1576	1508	5.12
11	A	1542	1476	0.43
12	A	1478	1414	9.39
13	A	1415	1354	4.35
14	A	1298	1242	10.58
15	A	1269	1215	11.97
16	A	1116	1068	12.78
17	A	1041	996	0.80
18	A	939	898	13.46
19	A	776	742	24.83
20	A	758	725	334.66
21	A	660	632	239.85
22	A	526	504	36.13
23	A	431	413	23.59
24	A	372	356	0.84
25	A	267	255	2.48
26	A	256	245	4.18
27	A	3683	3524	1.08
28	A	3612	3456	0.15
29	A	3158	3021	0.66
30	A	3128	2993	16.00
31	A	3088	2954	39.79
32	A	3046	2914	44.18
33	A	1565	1497	1.17
34	A	1560	1493	0.35
35	A	1458	1395	13.45
36	A	1431	1369	0.42
37	A	1381	1321	1.17
38	A	1204	1152	0.05
39	A	1074	1028	1.06
40	A	1042	997	0.42
41	A	982	939	0.04
42	A	873	835	0.37
43	A	457	437	1.93
44	A	360	344	12.88
45	A	307	293	13.96
46	A	274	262	87.52
47	A	227	217	0.73
48	A	130	124	1.19

Unscaled Zero Point Vibrational Energy (zpe) 37116.2 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 35512.8 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 MP2/6-31G

A	B	C
0.14508	0.08354	0.08262

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.438	0.000
H2	1.478	-0.885	0.886
H3	1.478	-0.885	-0.886
N4	0.084	-2.173	0.000
H5	-0.450	-2.359	0.843
H6	-0.450	-2.359	-0.843
N7	0.920	1.610	0.000
H8	1.497	1.663	-0.840
H9	1.497	1.663	0.840
C10	0.821	-0.895	0.000
C11	-0.874	0.538	-1.268
C12	-0.874	0.538	1.268
H13	-0.246	0.498	-2.172
H14	-0.246	0.498	2.172
H15	-1.596	-0.289	1.312
H16	-1.596	-0.289	-1.312
H17	-1.420	1.489	-1.266
H18	-1.420	1.489	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1721	2.1721	2.6126	2.9560	2.9560	1.4899	2.1085	2.1085	1.5660	1.5428	1.5428	2.1869	2.1869	2.1906	2.1906	2.1736	2.1736
H2	2.1721		1.7720	2.0943	2.4270	2.9795	2.7055	3.0771	2.5479	1.1028	3.4914	2.7744	3.7727	2.5563	3.1598	3.8256	4.3202	3.7653
H3	2.1721	1.7720		2.0943	2.9795	2.4270	2.7055	2.5479	3.0771	1.1028	2.7744	3.4914	2.5563	3.7727	3.8256	3.1598	3.7653	4.3202
N4	2.6126	2.0943	2.0943		1.0150	1.0150	3.8744	4.1731	4.1731	1.4749	3.1423	3.1423	3.4584	3.4584	2.8452	2.8452	4.1569	4.1569
H5	2.9560	2.4270	2.9795	1.0150		1.6858	4.2827	4.7746	4.4682	2.1138	3.6093	2.9585	4.1586	3.1576	2.4124	3.2007	4.4945	3.9915
H6	2.9560	2.9795	2.4270	1.0150	1.6858		4.2827	4.4682	4.7746	2.1138	2.9585	3.6093	3.1576	4.1586	3.2007	2.4124	3.9915	4.4945
N7	1.4899	2.7055	2.7055	3.8744	4.2827	4.2827		1.0204	1.0204	2.5074	2.4442	2.4442	2.7046	2.7046	3.4148	3.4148	2.6634	2.6634
H8	2.1085	3.0771	2.5479	4.1731	4.7746	4.4682	1.0204		1.6801	2.7760	2.6585	3.3656	2.4837	3.6698	4.2438	3.6878	2.9531	3.6020
H9	2.1085	2.5479	3.0771	4.1731	4.4682	4.7746	1.0204	1.6801		2.7760	3.3656	2.6585	3.6698	2.4837	3.6878	4.2438	3.6020	2.9531
C10	1.5660	1.1028	1.1028	1.4749	2.1138	2.1138	2.5074	2.7760	2.7760		2.5560	2.5560	2.7923	2.7923	2.8165	2.8165	3.5089	3.5089
C11	1.5428	3.4914	2.7744	3.1423	3.6093	2.9585	2.4442	2.6585	3.3656	2.5560		2.5355	1.1019	3.4971	2.8041	1.0991	1.0974	2.7611
C12	1.5428	2.7744	3.4914	3.1423	2.9585	3.6093	2.4442	3.3656	2.6585	2.5560	2.5355		3.4971	1.1019	1.0991	2.8041	2.7611	1.0974
H13	2.1869	3.7727	2.5563	3.4584	4.1586	3.1576	2.7046	2.4837	3.6698	2.7923	1.1019	3.4971		4.3446	3.8191	1.7839	1.7846	3.7662
H14	2.1869	2.5563	3.7727	3.4584	3.1576	4.1586	2.7046	3.6698	2.4837	2.7923	3.4971	1.1019	4.3446		1.7839	3.8191	3.7662	1.7846
H15	2.1906	3.1598	3.8256	2.8452	2.4124	3.2007	3.4148	4.2438	3.6878	2.8165	2.8041	1.0991	3.8191	1.7839		2.6247	3.1372	1.7879
H16	2.1906	3.8256	3.1598	2.8452	3.2007	2.4124	3.4148	3.6878	4.2438	2.8165	1.0991	2.8041	1.7839	3.8191	2.6247		1.7879	3.1372
H17	2.1736	4.3202	3.7653	4.1569	4.4945	3.9915	2.6634	2.9531	3.6020	3.5089	1.0974	2.7611	1.7846	3.7662	3.1372	1.7879		2.5319
H18	2.1736	3.7653	4.3202	4.1569	3.9915	4.4945	2.6634	3.6020	2.9531	3.5089	2.7611	1.0974	3.7662	1.7846	1.7879	3.1372	2.5319

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	112.934	C1	N7	H9	112.934
C1	C10	H2	107.693	C1	C10	H3	107.693
C1	C10	N4	118.410	C1	C11	H13	110.455
C1	C11	H16	110.915	C1	C11	H17	109.673
C1	C12	H14	110.455	C1	C12	H15	110.915
C1	C12	H18	109.673	H2	C10	H3	106.918
H2	C10	N4	107.802	H3	C10	N4	107.802
H5	N4	H6	112.288	H5	N4	C10	114.936
H6	N4	C10	114.936	N7	C1	C10	110.242
N7	C1	C11	107.389	N7	C1	C12	107.389
H8	N7	H9	110.822	C10	C1	C11	110.603
C10	C1	C12	110.603	C11	C1	C12	110.514
H13	C11	H16	108.296	H13	C11	H17	108.471
H14	C12	H15	108.296	H14	C12	H18	108.471
H15	C12	H18	108.974	H16	C11	H17	108.974

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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