CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-267.835766
Energy at 298.15K	-267.850058
HF Energy	-267.263660
Nuclear repulsion energy	263.689003

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3535	3405	0.99
2	A	3479	3351	1.87
3	A	3138	3022	53.79
4	A	3109	2994	68.26
5	A	3016	2905	31.62
6	A	3011	2900	24.10
7	A	1712	1649	30.27
8	A	1704	1641	40.15
9	A	1546	1489	15.07
10	A	1542	1485	9.96
11	A	1505	1450	0.80
12	A	1450	1397	13.86
13	A	1389	1337	3.75
14	A	1280	1232	13.83
15	A	1244	1198	16.50
16	A	1090	1050	15.71
17	A	1023	985	1.01
18	A	923	889	12.49
19	A	756	728	4.77
20	A	729	702	361.55
21	A	642	618	205.41
22	A	511	492	37.37
23	A	420	405	22.29
24	A	359	346	0.79
25	A	248	239	6.23
26	A	234	226	0.14
27	A	3667	3531	1.38
28	A	3608	3475	0.00
29	A	3133	3017	1.14
30	A	3105	2990	26.74
31	A	3084	2970	36.02
32	A	3009	2898	56.72
33	A	1532	1475	3.11
34	A	1526	1470	0.13
35	A	1434	1381	20.63
36	A	1406	1354	1.33
37	A	1354	1304	2.00
38	A	1178	1134	0.00
39	A	1053	1014	1.37
40	A	1022	984	0.37
41	A	966	930	0.12
42	A	857	825	0.42
43	A	442	426	2.78
44	A	344	332	10.82
45	A	267	257	0.08
46	A	245	236	112.21
47	A	191	184	0.37
48	A	92	89	1.94

Unscaled Zero Point Vibrational Energy (zpe) 36554.1 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 35205.3 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/LANL2DZ

A	B	C
0.14245	0.08180	0.08100

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
H2	1.487	-0.903	0.894
H3	1.487	-0.903	-0.894
N4	0.083	-2.198	0.000
H5	-0.455	-2.381	0.848
H6	-0.455	-2.381	-0.848
N7	0.932	1.624	0.000
H8	1.510	1.684	-0.845
H9	1.510	1.684	0.845
C10	0.832	-0.906	0.000
C11	-0.882	0.546	-1.279
C12	-0.882	0.546	1.279
H13	-0.257	0.478	-2.192
H14	-0.257	0.478	2.192
H15	-1.632	-0.265	1.310
H16	-1.632	-0.265	-1.310
H17	-1.406	1.517	-1.284
H18	-1.406	1.517	1.284

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1944	2.1944	2.6393	2.9808	2.9808	1.5065	2.1304	2.1304	1.5829	1.5568	1.5568	2.2069	2.2069	2.2086	2.2086	2.1873	2.1873
H2	2.1944		1.7874	2.1086	2.4409	2.9983	2.7377	3.1170	2.5874	1.1082	3.5257	2.8036	3.8038	2.5758	3.2112	3.8721	4.3554	3.7922
H3	2.1944	1.7874		2.1086	2.9983	2.4409	2.7377	2.5874	3.1170	1.1082	2.8036	3.5257	2.5758	3.8038	3.8721	3.2112	3.7922	4.3554
N4	2.6393	2.1086	2.1086		1.0209	1.0209	3.9149	4.2206	4.2206	1.4927	3.1767	3.1767	3.4751	3.4751	2.8968	2.8968	4.2026	4.2026
H5	2.9808	2.4409	2.9983	1.0209		1.6960	4.3223	4.8214	4.5144	2.1329	3.6426	2.9885	4.1772	3.1647	2.4646	3.2429	4.5430	4.0354
H6	2.9808	2.9983	2.4409	1.0209	1.6960		4.3223	4.5144	4.8214	2.1329	2.9885	3.6426	3.1647	4.1772	3.2429	2.4646	4.0354	4.5430
N7	1.5065	2.7377	2.7377	3.9149	4.3223	4.3223		1.0255	1.0255	2.5325	2.4673	2.4673	2.7443	2.7443	3.4439	3.4439	2.6695	2.6695
H8	2.1304	3.1170	2.5874	4.2206	4.8214	4.5144	1.0255		1.6902	2.8074	2.6837	3.3948	2.5276	3.7144	4.2794	3.7264	2.9534	3.6141
H9	2.1304	2.5874	3.1170	4.2206	4.5144	4.8214	1.0255	1.6902		2.8074	3.3948	2.6837	3.7144	2.5276	3.7264	4.2794	3.6141	2.9534
C10	1.5829	1.1082	1.1082	1.4927	2.1329	2.1329	2.5325	2.8074	2.8074		2.5846	2.5846	2.8116	2.8116	2.8633	2.8633	3.5395	3.5395
C11	1.5568	3.5257	2.8036	3.1767	3.6426	2.9885	2.4673	2.6837	3.3948	2.5846		2.5572	1.1082	3.5265	2.8142	1.1054	1.1036	2.7898
C12	1.5568	2.8036	3.5257	3.1767	2.9885	3.6426	2.4673	3.3948	2.6837	2.5846	2.5572		3.5265	1.1082	1.1054	2.8142	2.7898	1.1036
H13	2.2069	3.8038	2.5758	3.4751	4.1772	3.1647	2.7443	2.5276	3.7144	2.8116	1.1082	3.5265		4.3830	3.8341	1.7947	1.7955	3.8048
H14	2.2069	2.5758	3.8038	3.4751	3.1647	4.1772	2.7443	3.7144	2.5276	2.8116	3.5265	1.1082	4.3830		1.7947	3.8341	3.8048	1.7955
H15	2.2086	3.2112	3.8721	2.8968	2.4646	3.2429	3.4439	4.2794	3.7264	2.8633	2.8142	1.1054	3.8341	1.7947		2.6191	3.1546	1.7964
H16	2.2086	3.8721	3.2112	2.8968	3.2429	2.4646	3.4439	3.7264	4.2794	2.8633	1.1054	2.8142	1.7947	3.8341	2.6191		1.7964	3.1546
H17	2.1873	4.3554	3.7922	4.2026	4.5430	4.0354	2.6695	2.9534	3.6141	3.5395	1.1036	2.7898	1.7955	3.8048	3.1546	1.7964		2.5673
H18	2.1873	3.7922	4.3554	4.2026	4.0354	4.5430	2.6695	3.6141	2.9534	3.5395	2.7898	1.1036	3.8048	1.7955	1.7964	3.1546	2.5673

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	113.206	C1	N7	H9	113.206
C1	C10	H2	107.958	C1	C10	H3	107.958
C1	C10	N4	118.185	C1	C11	H13	110.680
C1	C11	H16	110.979	C1	C11	H17	109.416
C1	C12	H14	110.680	C1	C12	H15	110.979
C1	C12	H18	109.416	H2	C10	H3	107.491
H2	C10	N4	107.408	H3	C10	N4	107.408
H5	N4	H6	112.335	H5	N4	C10	114.812
H6	N4	C10	114.812	N7	C1	C10	110.094
N7	C1	C11	107.291	N7	C1	C12	107.291
H8	N7	H9	110.994	C10	C1	C11	110.806
C10	C1	C12	110.806	C11	C1	C12	110.428
H13	C11	H16	108.343	H13	C11	H17	108.539
H14	C12	H15	108.343	H14	C12	H18	108.539
H15	C12	H18	108.826	H16	C11	H17	108.826

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/LANL2DZ

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/LANL2DZ

States and conformations

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