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	-268.198881
Energy at 298.15K	-268.213827
HF Energy	-267.337006
Nuclear repulsion energy	269.187690

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'	3526	3325	0.09
2	A'	3470	3273	0.89
3	A'	3207	3024	31.12
4	A'	3181	3000	38.83
5	A'	3096	2920	1.24
6	A'	3074	2898	38.22
7	A'	1722	1624	20.31
8	A'	1715	1618	35.51
9	A'	1571	1481	11.34
10	A'	1565	1476	5.07
11	A'	1537	1449	0.58
12	A'	1470	1387	12.19
13	A'	1409	1329	6.31
14	A'	1320	1245	7.12
15	A'	1272	1199	22.66
16	A'	1147	1082	6.70
17	A'	1062	1001	1.36
18	A'	975	920	151.92
19	A'	939	886	124.67
20	A'	909	857	158.22
21	A'	756	713	10.93
22	A'	525	495	13.17
23	A'	436	411	12.21
24	A'	375	354	0.13
25	A'	282	266	0.31
26	A'	267	252	6.27
27	A"	3631	3424	0.58
28	A"	3573	3370	0.18
29	A"	3203	3021	0.49
30	A"	3179	2997	13.53
31	A"	3130	2952	33.82
32	A"	3093	2917	29.79
33	A"	1555	1466	1.06
34	A"	1546	1458	0.11
35	A"	1461	1378	9.39
36	A"	1438	1356	6.04
37	A"	1390	1311	0.01
38	A"	1215	1146	0.34
39	A"	1093	1031	0.90
40	A"	1031	973	0.54
41	A"	980	924	0.41
42	A"	883	833	0.12
43	A"	465	438	1.11
44	A"	365	344	20.54
45	A"	328	310	0.79
46	A"	300	283	88.82
47	A"	239	226	0.27
48	A"	124	117	2.11

Unscaled Zero Point Vibrational Energy (zpe) 37514.9 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 35376.6 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
0.14812	0.08565	0.08491

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	-0.368	0.226	0.000
H2	1.506	0.806	0.881
H3	1.506	0.806	-0.881
N4	1.893	-1.034	0.000
H5	1.634	-1.584	0.817
H6	1.634	-1.584	-0.817
N7	-0.899	1.597	0.000
H8	-0.533	2.093	-0.815
H9	-0.533	2.093	0.815
C10	1.176	0.238	0.000
C11	-0.899	-0.463	-1.249
C12	-0.899	-0.463	1.249
H13	-0.535	0.040	-2.153
H14	-0.535	0.040	2.153
H15	-0.583	-1.510	1.290
H16	-0.583	-1.510	-1.290
H17	-1.992	-0.428	-1.255
H18	-1.992	-0.428	1.255

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1500	2.1500	2.5884	2.8198	2.8198	1.4700	2.0436	2.0436	1.5439	1.5228	1.5228	2.1672	2.1672	2.1738	2.1738	2.1541	2.1541
H2	2.1500		1.7614	2.0763	2.3936	2.9339	2.6809	2.9481	2.4124	1.0985	3.4544	2.7444	3.7352	2.5235	3.1452	3.7997	4.2799	3.7277
H3	2.1500	1.7614		2.0763	2.9339	2.3936	2.6809	2.4124	2.9481	1.0985	2.7444	3.4544	2.5235	3.7352	3.7997	3.1452	3.7277	4.2799
N4	2.5884	2.0763	2.0763		1.0180	1.0180	3.8366	4.0411	4.0411	1.4605	3.1117	3.1117	3.4177	3.4177	2.8317	2.8317	4.1267	4.1267
H5	2.8198	2.3936	2.9339	1.0180		1.6342	4.1475	4.5693	4.2679	2.0485	3.4559	2.8035	4.0198	3.0204	2.2678	3.0594	4.3327	3.8302
H6	2.8198	2.9339	2.3936	1.0180	1.6342		4.1475	4.2679	4.5693	2.0485	2.8035	3.4559	3.0204	4.0198	3.0594	2.2678	3.8302	4.3327
N7	1.4700	2.6809	2.6809	3.8366	4.1475	4.1475		1.0220	1.0220	2.4806	2.4095	2.4095	2.6817	2.6817	3.3790	3.3790	2.6212	2.6212
H8	2.0436	2.9481	2.4124	4.0411	4.5693	4.2679	1.0220		1.6303	2.6507	2.6186	3.3062	2.4503	3.6087	4.1733	3.6344	2.9459	3.5736
H9	2.0436	2.4124	2.9481	4.0411	4.2679	4.5693	1.0220	1.6303		2.6507	3.3062	2.6186	3.6087	2.4503	3.6344	4.1733	3.5736	2.9459
C10	1.5439	1.0985	1.0985	1.4605	2.0485	2.0485	2.4806	2.6507	2.6507		2.5218	2.5218	2.7567	2.7567	2.7952	2.7952	3.4717	3.4717
C11	1.5228	3.4544	2.7444	3.1117	3.4559	2.8035	2.4095	2.6186	3.3062	2.5218		2.4988	1.0965	3.4584	2.7651	1.0942	1.0928	2.7325
C12	1.5228	2.7444	3.4544	3.1117	2.8035	3.4559	2.4095	3.3062	2.6186	2.5218	2.4988		3.4584	1.0965	1.0942	2.7651	2.7325	1.0928
H13	2.1672	3.7352	2.5235	3.4177	4.0198	3.0204	2.6817	2.4503	3.6087	2.7567	1.0965	3.4584		4.3055	3.7761	1.7744	1.7742	3.7357
H14	2.1672	2.5235	3.7352	3.4177	3.0204	4.0198	2.6817	3.6087	2.4503	2.7567	3.4584	1.0965	4.3055		1.7744	3.7761	3.7357	1.7742
H15	2.1738	3.1452	3.7997	2.8317	2.2678	3.0594	3.3790	4.1733	3.6344	2.7952	2.7651	1.0942	3.7761	1.7744		2.5806	3.1038	1.7763
H16	2.1738	3.7997	3.1452	2.8317	3.0594	2.2678	3.3790	3.6344	4.1733	2.7952	1.0942	2.7651	1.7744	3.7761	2.5806		1.7763	3.1038
H17	2.1541	4.2799	3.7277	4.1267	4.3327	3.8302	2.6212	2.9459	3.5736	3.4717	1.0928	2.7325	1.7742	3.7357	3.1038	1.7763		2.5103
H18	2.1541	3.7277	4.2799	4.1267	3.8302	4.3327	2.6212	3.5736	2.9459	3.4717	2.7325	1.0928	3.7357	1.7742	1.7763	3.1038	2.5103

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	108.847	C1	N7	H9	108.847
C1	C10	H2	107.719	C1	C10	H3	107.719
C1	C10	N4	118.956	C1	C11	H13	110.607
C1	C11	H16	111.278	C1	C11	H17	109.796
C1	C12	H14	110.607	C1	C12	H15	111.278
C1	C12	H18	109.796	H2	C10	H3	106.597
H2	C10	N4	107.621	H3	C10	N4	107.621
H5	N4	H6	106.766	H5	N4	C10	110.205
H6	N4	C10	110.205	N7	C1	C10	110.755
N7	C1	C11	107.225	N7	C1	C12	107.225
H8	N7	H9	105.801	C10	C1	C11	110.634
C10	C1	C12	110.634	C11	C1	C12	110.258
H13	C11	H16	108.181	H13	C11	H17	108.268
H14	C12	H15	108.181	H14	C12	H18	108.268
H15	C12	H18	108.630	H16	C11	H17	108.630

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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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)