CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-267.841109
Energy at 298.15K	-267.855409
HF Energy	-267.264905
Nuclear repulsion energy	263.741010

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3532	3410	1.00
2	A	3477	3356	1.89
3	A	3137	3028	52.73
4	A	3108	3000	67.19
5	A	3015	2910	30.26
6	A	3010	2906	24.80
7	A	1712	1653	30.02
8	A	1704	1645	40.00
9	A	1546	1492	15.18
10	A	1542	1489	9.94
11	A	1505	1453	0.80
12	A	1450	1399	13.85
13	A	1388	1340	3.80
14	A	1279	1235	13.91
15	A	1243	1200	16.56
16	A	1090	1052	15.44
17	A	1022	987	0.98
18	A	923	891	13.02
19	A	757	731	6.44
20	A	732	706	362.99
21	A	646	623	199.70
22	A	511	493	35.37
23	A	420	405	21.84
24	A	359	347	0.76
25	A	248	240	6.26
26	A	235	227	0.14
27	A	3664	3537	1.36
28	A	3605	3480	0.00
29	A	3132	3023	1.10
30	A	3104	2996	26.15
31	A	3082	2975	35.59
32	A	3008	2903	56.01
33	A	1532	1479	3.10
34	A	1526	1473	0.14
35	A	1433	1384	20.68
36	A	1406	1357	1.30
37	A	1354	1307	2.04
38	A	1178	1137	0.00
39	A	1053	1017	1.41
40	A	1021	986	0.36
41	A	965	932	0.13
42	A	857	827	0.41
43	A	442	427	2.77
44	A	344	332	11.06
45	A	268	259	0.21
46	A	245	237	112.19
47	A	192	185	0.39
48	A	92	89	1.97

Unscaled Zero Point Vibrational Energy (zpe) 36545.4 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35277.3 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/SDD

A	B	C
0.14251	0.08184	0.08104

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

Geometric Data calculated at MP2/SDD

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	0.082	-2.197	0.000
H5	-0.457	-2.378	0.848
H6	-0.457	-2.378	-0.848
N7	0.932	1.624	0.000
H8	1.511	1.681	-0.845
H9	1.511	1.681	0.845
C10	0.831	-0.906	0.000
C11	-0.882	0.546	-1.278
C12	-0.882	0.546	1.278
H13	-0.257	0.477	-2.191
H14	-0.257	0.477	2.191
H15	-1.633	-0.264	1.309
H16	-1.633	-0.264	-1.309
H17	-1.405	1.518	-1.283
H18	-1.405	1.518	1.283

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1940	2.1940	2.6390	2.9783	2.9783	1.5064	2.1295	2.1295	1.5824	1.5563	1.5563	2.2064	2.2064	2.2081	2.2081	2.1866	2.1866
H2	2.1940		1.7874	2.1085	2.4405	2.9978	2.7372	3.1146	2.5847	1.1082	3.5250	2.8029	3.8028	2.5746	3.2114	3.8719	4.3543	3.7910
H3	2.1940	1.7874		2.1085	2.9978	2.4405	2.7372	2.5847	3.1146	1.1082	2.8029	3.5250	2.5746	3.8028	3.8719	3.2114	3.7910	4.3543
N4	2.6390	2.1085	2.1085		1.0210	1.0210	3.9146	4.2185	4.2185	1.4928	3.1763	3.1763	3.4739	3.4739	2.8971	2.8971	4.2024	4.2024
H5	2.9783	2.4405	2.9978	1.0210		1.6955	4.3201	4.8179	4.5108	2.1320	3.6399	2.9857	4.1743	3.1615	2.4624	3.2406	4.5404	4.0327
H6	2.9783	2.9978	2.4405	1.0210	1.6955		4.3201	4.5108	4.8179	2.1320	2.9857	3.6399	3.1615	4.1743	3.2406	2.4624	4.0327	4.5404
N7	1.5064	2.7372	2.7372	3.9146	4.3201	4.3201		1.0256	1.0256	2.5320	2.4667	2.4667	2.7441	2.7441	3.4433	3.4433	2.6681	2.6681
H8	2.1295	3.1146	2.5847	4.2185	4.8179	4.5108	1.0256		1.6898	2.8050	2.6830	3.3939	2.5272	3.7137	4.2782	3.7256	2.9527	3.6133
H9	2.1295	2.5847	3.1146	4.2185	4.5108	4.8179	1.0256	1.6898		2.8050	3.3939	2.6830	3.7137	2.5272	3.7256	4.2782	3.6133	2.9527
C10	1.5824	1.1082	1.1082	1.4928	2.1320	2.1320	2.5320	2.8050	2.8050		2.5839	2.5839	2.8104	2.8104	2.8633	2.8633	3.5386	3.5386
C11	1.5563	3.5250	2.8029	3.1763	3.6399	2.9857	2.4667	2.6830	3.3939	2.5839		2.5565	1.1081	3.5257	2.8130	1.1053	1.1036	2.7893
C12	1.5563	2.8029	3.5250	3.1763	2.9857	3.6399	2.4667	3.3939	2.6830	2.5839	2.5565		3.5257	1.1081	1.1053	2.8130	2.7893	1.1036
H13	2.2064	3.8028	2.5746	3.4739	4.1743	3.1615	2.7441	2.5272	3.7137	2.8104	1.1081	3.5257		4.3821	3.8328	1.7946	1.7954	3.8042
H14	2.2064	2.5746	3.8028	3.4739	3.1615	4.1743	2.7441	3.7137	2.5272	2.8104	3.5257	1.1081	4.3821		1.7946	3.8328	3.8042	1.7954
H15	2.2081	3.2114	3.8719	2.8971	2.4624	3.2406	3.4433	4.2782	3.7256	2.8633	2.8130	1.1053	3.8328	1.7946		2.6175	3.1537	1.7963
H16	2.2081	3.8719	3.2114	2.8971	3.2406	2.4624	3.4433	3.7256	4.2782	2.8633	1.1053	2.8130	1.7946	3.8328	2.6175		1.7963	3.1537
H17	2.1866	4.3543	3.7910	4.2024	4.5404	4.0327	2.6681	2.9527	3.6133	3.5386	1.1036	2.7893	1.7954	3.8042	3.1537	1.7963		2.5670
H18	2.1866	3.7910	4.3543	4.2024	4.0327	4.5404	2.6681	3.6133	2.9527	3.5386	2.7893	1.1036	3.8042	1.7954	1.7963	3.1537	2.5670

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	113.126	C1	N7	H9	113.126
C1	C10	H2	107.960	C1	C10	H3	107.960
C1	C10	N4	118.189	C1	C11	H13	110.679
C1	C11	H16	110.980	C1	C11	H17	109.401
C1	C12	H14	110.679	C1	C12	H15	110.980
C1	C12	H18	109.401	H2	C10	H3	107.502
H2	C10	N4	107.399	H3	C10	N4	107.399
H5	N4	H6	112.263	H5	N4	C10	114.718
H6	N4	C10	114.718	N7	C1	C10	110.088
N7	C1	C11	107.285	N7	C1	C12	107.285
H8	N7	H9	110.932	C10	C1	C11	110.813
C10	C1	C12	110.813	C11	C1	C12	110.432
H13	C11	H16	108.347	H13	C11	H17	108.545
H14	C12	H15	108.347	H14	C12	H18	108.545
H15	C12	H18	108.831	H16	C11	H17	108.831

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/SDD

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/SDD

States and conformations

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