CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-269.069416
Energy at 298.15K	-269.083840
Nuclear repulsion energy	267.051447

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3437	1.01
2	A	3502	3369	1.96
3	A	3142	3022	48.56
4	A	3109	2991	63.10
5	A	3039	2923	0.05
6	A	3016	2901	54.65
7	A	1705	1641	40.49
8	A	1702	1638	21.09
9	A	1550	1492	9.81
10	A	1546	1488	6.76
11	A	1515	1457	0.79
12	A	1454	1398	10.54
13	A	1402	1349	3.40
14	A	1269	1221	16.35
15	A	1245	1198	18.14
16	A	1117	1074	29.62
17	A	1018	979	1.56
18	A	920	885	6.14
19	A	754	725	8.59
20	A	649	624	289.63
21	A	555	534	105.21
22	A	480	462	238.02
23	A	421	405	63.57
24	A	363	350	1.97
25	A	265	255	3.57
26	A	246	236	3.20
27	A	3693	3553	1.24
28	A	3619	3482	0.32
29	A	3136	3016	0.66
30	A	3106	2988	14.81
31	A	3063	2947	47.74
32	A	3033	2917	53.67
33	A	1535	1476	1.04
34	A	1529	1471	0.20
35	A	1434	1380	14.99
36	A	1410	1357	0.62
37	A	1350	1299	1.61
38	A	1180	1135	0.38
39	A	1054	1014	1.22
40	A	1024	985	0.61
41	A	964	928	0.07
42	A	863	830	1.38
43	A	454	436	1.45
44	A	349	336	7.92
45	A	299	287	7.89
46	A	260	250	81.79
47	A	215	207	0.12
48	A	131	126	0.71

Unscaled Zero Point Vibrational Energy (zpe) 36627.5 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35235.7 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 B3LYP/6-31G

A	B	C
0.14584	0.08422	0.08322

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.443	0.000
H2	1.475	-0.882	0.881
H3	1.475	-0.882	-0.881
N4	0.083	-2.155	0.000
H5	-0.417	-2.391	0.846
H6	-0.417	-2.391	-0.846
N7	0.918	1.600	0.000
H8	1.483	1.683	-0.840
H9	1.483	1.683	0.840
C10	0.817	-0.895	0.000
C11	-0.872	0.535	-1.264
C12	-0.872	0.535	1.264
H13	-0.250	0.510	-2.169
H14	-0.250	0.510	2.169
H15	-1.577	-0.302	1.315
H16	-1.577	-0.302	-1.315
H17	-1.438	1.472	-1.266
H18	-1.438	1.472	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		2.1694	2.1694	2.5985	2.9861	2.9861	1.4771	2.1080	2.1080	1.5678	1.5387	1.5387	2.1848	2.1848	2.1843	2.1843	2.1744	2.1744
H2	2.1694		1.7614	2.0821	2.4208	2.9731	2.6914	3.0883	2.5647	1.0997	3.4812	2.7685	3.7705	2.5640	3.1368	3.8044	4.3164	3.7646
H3	2.1694	1.7614		2.0821	2.9731	2.4208	2.6914	2.5647	3.0883	1.0997	2.7685	3.4812	2.5640	3.7705	3.8044	3.1368	3.7646	4.3164
N4	2.5985	2.0821	2.0821		1.0104	1.0104	3.8461	4.1703	4.1703	1.4575	3.1216	3.1216	3.4523	3.4523	2.8132	2.8132	4.1308	4.1308
H5	2.9861	2.4208	2.9731	1.0104		1.6913	4.2921	4.8006	4.4949	2.1152	3.6358	2.9904	4.1874	3.1932	2.4343	3.2210	4.5186	4.0169
H6	2.9861	2.9731	2.4208	1.0104	1.6913		4.2921	4.4949	4.8006	2.1152	2.9904	3.6358	3.1932	4.1874	3.2210	2.4343	4.0169	4.5186
N7	1.4771	2.6914	2.6914	3.8461	4.2921	4.2921		1.0159	1.0159	2.4973	2.4365	2.4365	2.6938	2.6938	3.4018	3.4018	2.6773	2.6773
H8	2.1080	3.0883	2.5647	4.1703	4.8006	4.4949	1.0159		1.6803	2.7923	2.6540	3.3604	2.4787	3.6653	4.2367	3.6782	2.9591	3.6070
H9	2.1080	2.5647	3.0883	4.1703	4.4949	4.8006	1.0159	1.6803		2.7923	3.3604	2.6540	3.6653	2.4787	3.6782	4.2367	3.6070	2.9591
C10	1.5678	1.0997	1.0997	1.4575	2.1152	2.1152	2.4973	2.7923	2.7923		2.5491	2.5491	2.7965	2.7965	2.7949	2.7949	3.5056	3.5056
C11	1.5387	3.4812	2.7685	3.1216	3.6358	2.9904	2.4365	2.6540	3.3604	2.5491		2.5287	1.0987	3.4898	2.8023	1.0957	1.0941	2.7567
C12	1.5387	2.7685	3.4812	3.1216	2.9904	3.6358	2.4365	3.3604	2.6540	2.5491	2.5287		3.4898	1.0987	1.0957	2.8023	2.7567	1.0941
H13	2.1848	3.7705	2.5640	3.4523	4.1874	3.1932	2.6938	2.4787	3.6653	2.7965	1.0987	3.4898		4.3388	3.8164	1.7752	1.7753	3.7599
H14	2.1848	2.5640	3.7705	3.4523	3.1932	4.1874	2.6938	3.6653	2.4787	2.7965	3.4898	1.0987	4.3388		1.7752	3.8164	3.7599	1.7753
H15	2.1843	3.1368	3.8044	2.8132	2.4343	3.2210	3.4018	4.2367	3.6782	2.7949	2.8023	1.0957	3.8164	1.7752		2.6307	3.1353	1.7803
H16	2.1843	3.8044	3.1368	2.8132	3.2210	2.4343	3.4018	3.6782	4.2367	2.7949	1.0957	2.8023	1.7752	3.8164	2.6307		1.7803	3.1353
H17	2.1744	4.3164	3.7646	4.1308	4.5186	4.0169	2.6773	2.9591	3.6070	3.5056	1.0941	2.7567	1.7753	3.7599	3.1353	1.7803		2.5319
H18	2.1744	3.7646	4.3164	4.1308	4.0169	4.5186	2.6773	3.6070	2.9591	3.5056	2.7567	1.0941	3.7599	1.7753	1.7803	3.1353	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	114.186	C1	N7	H9	114.186
C1	C10	H2	107.536	C1	C10	H3	107.536
C1	C10	N4	118.344	C1	C11	H13	110.763
C1	C11	H16	110.901	C1	C11	H17	110.219
C1	C12	H14	110.763	C1	C12	H15	110.901
C1	C12	H18	110.219	H2	C10	H3	106.425
H2	C10	N4	108.207	H3	C10	N4	108.207
H5	N4	H6	113.644	H5	N4	C10	116.818
H6	N4	C10	116.818	N7	C1	C10	110.164
N7	C1	C11	107.766	N7	C1	C12	107.766
H8	N7	H9	111.584	C10	C1	C11	110.282
C10	C1	C12	110.282	C11	C1	C12	110.513
H13	C11	H16	107.986	H13	C11	H17	108.111
H14	C12	H15	107.986	H14	C12	H18	108.111
H15	C12	H18	108.775	H16	C11	H17	108.775

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.140
2	H	0.120
3	H	0.120
4	N	-0.703
5	H	0.283
6	H	0.283
7	N	-0.680
8	H	0.270
9	H	0.270
10	C	-0.096
11	C	-0.388
12	C	-0.388
13	H	0.117
14	H	0.117
15	H	0.118
16	H	0.118
17	H	0.148
18	H	0.148

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.145	-0.341	0.000	0.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.590	5.084	0.000
y	5.084	-45.945	0.000
z	0.000	0.000	-36.853

Traceless
	x	y	z
x	3.809	5.084	0.000
y	5.084	-8.723	0.000
z	0.000	0.000	4.914

Polar
3z²-r²	9.828
x²-y²	8.355
xy	5.084
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.963	0.560	0.000
y	0.560	8.378	0.000
z	0.000	0.000	8.456

<r²> (average value of r²) Å²

<r²>	185.642
(<r²>)^1/2	13.625

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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