CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-268.225190
Energy at 298.15K	-268.240154
HF Energy	-267.337056
Nuclear repulsion energy	269.448689

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=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3323	0.09
2	A	3471	3270	0.87
3	A	3209	3023	30.79
4	A	3182	2998	38.51
5	A	3097	2918	1.24
6	A	3074	2896	38.11
7	A	1723	1624	20.46
8	A	1716	1617	35.78
9	A	1571	1481	11.49
10	A	1565	1475	5.14
11	A	1537	1448	0.58
12	A	1472	1387	12.43
13	A	1411	1329	6.14
14	A	1322	1245	7.02
15	A	1274	1200	22.51
16	A	1149	1082	6.84
17	A	1063	1002	1.33
18	A	977	920	146.36
19	A	941	886	128.55
20	A	909	857	160.73
21	A	757	714	11.42
22	A	526	496	13.34
23	A	437	412	12.26
24	A	376	355	0.13
25	A	283	267	0.33
26	A	268	252	6.25
27	A	3632	3422	0.62
28	A	3574	3367	0.16
29	A	3205	3019	0.48
30	A	3180	2996	13.37
31	A	3130	2949	33.77
32	A	3094	2915	29.62
33	A	1555	1465	1.09
34	A	1547	1457	0.11
35	A	1463	1378	9.55
36	A	1439	1356	6.24
37	A	1391	1311	0.00
38	A	1216	1146	0.34
39	A	1095	1032	0.89
40	A	1033	973	0.53
41	A	982	925	0.43
42	A	884	833	0.13
43	A	466	439	1.14
44	A	366	345	20.68
45	A	330	311	0.47
46	A	302	284	89.01
47	A	241	227	0.35
48	A	125	118	2.11

Unscaled Zero Point Vibrational Energy (zpe) 37543.0 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35373.0 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=FULL/6-31G*

A	B	C
0.14847	0.08584	0.08508

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.431	0.000
H2	1.474	-0.866	0.880
H3	1.474	-0.866	-0.880
N4	0.108	-2.156	0.000
H5	-0.495	-2.226	0.817
H6	-0.495	-2.226	-0.817
N7	0.893	1.599	0.000
H8	1.509	1.548	-0.815
H9	1.509	1.548	0.815
C10	0.816	-0.879	0.000
C11	-0.865	0.528	-1.250
C12	-0.865	0.528	1.250
H13	-0.247	0.475	-2.154
H14	-0.247	0.475	2.154
H15	-1.599	-0.282	1.292
H16	-1.599	-0.282	-1.292
H17	-1.399	1.481	-1.258
H18	-1.399	1.481	1.258

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1509	2.1509	2.5889	2.8232	2.8232	1.4708	2.0467	2.0467	1.5428	1.5233	1.5233	2.1684	2.1684	2.1762	2.1762	2.1546	2.1546
H2	2.1509		1.7592	2.0745	2.3935	2.9332	2.6809	2.9497	2.4156	1.0984	3.4565	2.7477	3.7366	2.5266	3.1547	3.8078	4.2812	3.7288
H3	2.1509	1.7592		2.0745	2.9332	2.3935	2.6809	2.4156	2.9497	1.0984	2.7477	3.4565	2.5266	3.7366	3.8078	3.1547	3.7288	4.2812
N4	2.5889	2.0745	2.0745		1.0177	1.0177	3.8365	4.0434	4.0434	1.4604	3.1163	3.1163	3.4188	3.4188	2.8451	2.8451	4.1326	4.1326
H5	2.8232	2.3935	2.9332	1.0177		1.6341	4.1505	4.5742	4.2733	2.0496	3.4629	2.8120	4.0229	3.0240	2.2854	3.0736	4.3429	3.8407
H6	2.8232	2.9332	2.3935	1.0177	1.6341		4.1505	4.2733	4.5742	2.0496	2.8120	3.4629	3.0240	4.0229	3.0736	2.2854	3.8407	4.3429
N7	1.4708	2.6809	2.6809	3.8365	4.1505	4.1505		1.0221	1.0221	2.4792	2.4089	2.4089	2.6839	2.6839	3.3796	3.3796	2.6177	2.6177
H8	2.0467	2.9497	2.4156	4.0434	4.5742	4.2733	1.0221		1.6291	2.6524	2.6205	3.3075	2.4554	3.6120	4.1771	3.6383	2.9424	3.5714
H9	2.0467	2.4156	2.9497	4.0434	4.2733	4.5742	1.0221	1.6291		2.6524	3.3075	2.6205	3.6120	2.4554	3.6383	4.1771	3.5714	2.9424
C10	1.5428	1.0984	1.0984	1.4604	2.0496	2.0496	2.4792	2.6524	2.6524		2.5232	2.5232	2.7573	2.7573	2.8032	2.8032	3.4722	3.4722
C11	1.5233	3.4565	2.7477	3.1163	3.4629	2.8120	2.4089	2.6205	3.3075	2.5232		2.4998	1.0963	3.4598	2.7673	1.0937	1.0925	2.7351
C12	1.5233	2.7477	3.4565	3.1163	2.8120	3.4629	2.4089	3.3075	2.6205	2.5232	2.4998		3.4598	1.0963	1.0937	2.7673	2.7351	1.0925
H13	2.1684	3.7366	2.5266	3.4188	4.0229	3.0240	2.6839	2.4554	3.6120	2.7573	1.0963	3.4598		4.3077	3.7786	1.7728	1.7725	3.7384
H14	2.1684	2.5266	3.7366	3.4188	3.0240	4.0229	2.6839	3.6120	2.4554	2.7573	3.4598	1.0963	4.3077		1.7728	3.7786	3.7384	1.7725
H15	2.1762	3.1547	3.8078	2.8451	2.2854	3.0736	3.3796	4.1771	3.6383	2.8032	2.7673	1.0937	3.7786	1.7728		2.5849	3.1065	1.7745
H16	2.1762	3.8078	3.1547	2.8451	3.0736	2.2854	3.3796	3.6383	4.1771	2.8032	1.0937	2.7673	1.7728	3.7786	2.5849		1.7745	3.1065
H17	2.1546	4.2812	3.7288	4.1326	4.3429	3.8407	2.6177	2.9424	3.5714	3.4722	1.0925	2.7351	1.7725	3.7384	3.1065	1.7745		2.5151
H18	2.1546	3.7288	4.2812	4.1326	3.8407	4.3429	2.6177	3.5714	2.9424	3.4722	2.7351	1.0925	3.7384	1.7725	1.7745	3.1065	2.5151

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	109.039	C1	N7	H9	109.039
C1	C10	H2	107.862	C1	C10	H3	107.862
C1	C10	N4	119.072	C1	C11	H13	110.690
C1	C11	H16	111.462	C1	C11	H17	109.819
C1	C12	H14	110.690	C1	C12	H15	111.462
C1	C12	H18	109.819	H2	C10	H3	106.414
H2	C10	N4	107.492	H3	C10	N4	107.492
H5	N4	H6	106.797	H5	N4	C10	110.323
H6	N4	C10	110.323	N7	C1	C10	110.679
N7	C1	C11	107.122	N7	C1	C12	107.122
H8	N7	H9	105.682	C10	C1	C11	110.759
C10	C1	C12	110.759	C11	C1	C12	110.273
H13	C11	H16	108.099	H13	C11	H17	108.154
H14	C12	H15	108.099	H14	C12	H18	108.154
H15	C12	H18	108.522	H16	C11	H17	108.522

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=FULL/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=FULL/6-31G*

States and conformations

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