CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-267.536424
Energy at 298.15K	-267.551187
HF Energy	-267.536424
Nuclear repulsion energy	268.289488

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3311	0.36
2	A'	3390	3211	1.18
3	A'	3159	2992	19.93
4	A'	3140	2974	31.09
5	A'	3073	2911	3.66
6	A'	3053	2891	34.97
7	A'	1708	1618	36.89
8	A'	1703	1613	14.87
9	A'	1581	1497	12.71
10	A'	1567	1485	7.68
11	A'	1526	1446	0.69
12	A'	1461	1383	18.61
13	A'	1392	1318	0.69
14	A'	1291	1223	13.66
15	A'	1262	1195	16.66
16	A'	1116	1057	9.82
17	A'	1046	990	0.20
18	A'	948	898	9.53
19	A'	770	729	2.55
20	A'	735	696	282.42
21	A'	605	573	252.33
22	A'	507	480	69.13
23	A'	419	397	26.34
24	A'	368	349	3.31
25	A'	307	291	4.84
26	A'	264	250	5.19
27	A"	3607	3417	1.13
28	A"	3497	3312	0.16
29	A"	3155	2988	2.70
30	A"	3137	2972	15.94
31	A"	3099	2935	25.15
32	A"	3069	2907	22.24
33	A"	1558	1476	0.01
34	A"	1553	1471	2.91
35	A"	1441	1365	24.23
36	A"	1419	1344	0.68
37	A"	1359	1287	0.94
38	A"	1194	1131	0.07
39	A"	1073	1016	1.50
40	A"	1039	984	1.17
41	A"	984	932	0.17
42	A"	866	821	0.91
43	A"	448	424	1.67
44	A"	358	339	19.01
45	A"	337	319	12.52
46	A"	296	280	79.77
47	A"	251	238	0.59
48	A"	124	117	2.10

Unscaled Zero Point Vibrational Energy (zpe) 36872.4 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 34925.5 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 M06-2X/3-21G*

A	B	C
0.14727	0.08560	0.08468

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.154	0.409	0.000
H2	1.107	-1.317	0.885
H3	1.107	-1.317	-0.885
N4	-0.646	-2.036	0.000
H5	-1.215	-1.996	0.845
H6	-1.215	-1.996	-0.845
N7	1.389	1.227	0.000
H8	1.954	1.058	-0.839
H9	1.954	1.058	0.839
C10	0.492	-1.107	0.000
C11	-0.646	0.768	-1.258
C12	-0.646	0.768	1.258
H13	-0.067	0.524	-2.158
H14	-0.067	0.524	2.158
H15	-1.585	0.207	1.281
H16	-1.585	0.207	-1.281
H17	-0.860	1.840	-1.259
H18	-0.860	1.840	1.259

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1607	2.1607	2.5719	2.8939	2.8939	1.4810	2.0890	2.0890	1.5525	1.5335	1.5335	2.1723	2.1723	2.1697	2.1697	2.1593	2.1593
H2	2.1607		1.7700	2.0908	2.4197	2.9744	2.7081	3.0547	2.5219	1.0982	3.4658	2.7494	3.7454	2.5276	3.1186	3.7765	4.2933	3.7384
H3	2.1607	1.7700		2.0908	2.9744	2.4197	2.7081	2.5219	3.0547	1.0982	2.7494	3.4658	2.5276	3.7454	3.7765	3.1186	3.7384	4.2933
N4	2.5719	2.0908	2.0908		1.0198	1.0198	3.8449	4.1270	4.1270	1.4685	3.0730	3.0730	3.3974	3.3974	2.7483	2.7483	4.0804	4.0804
H5	2.8939	2.4197	2.9744	1.0198		1.6902	4.2290	4.7126	4.4013	2.1021	3.5199	2.8527	4.0851	3.0649	2.2765	3.0845	4.3897	3.8748
H6	2.8939	2.9744	2.4197	1.0198	1.6902		4.2290	4.4013	4.7126	2.1021	2.8527	3.5199	3.0649	4.0851	3.0845	2.2765	3.8748	4.3897
N7	1.4810	2.7081	2.7081	3.8449	4.2290	4.2290		1.0258	1.0258	2.5001	2.4356	2.4356	2.6966	2.6966	3.3949	3.3949	2.6495	2.6495
H8	2.0890	3.0547	2.5219	4.1270	4.7126	4.4013	1.0258		1.6789	2.7438	2.6488	3.3526	2.4715	3.6544	4.2123	3.6662	2.9506	3.5963
H9	2.0890	2.5219	3.0547	4.1270	4.4013	4.7126	1.0258	1.6789		2.7438	3.3526	2.6488	3.6544	2.4715	3.6662	4.2123	3.5963	2.9506
C10	1.5525	1.0982	1.0982	1.4685	2.1021	2.1021	2.5001	2.7438	2.7438		2.5281	2.5281	2.7620	2.7620	2.7712	2.7712	3.4777	3.4777
C11	1.5335	3.4658	2.7494	3.0730	3.5199	2.8527	2.4356	2.6488	3.3526	2.5281		2.5156	1.0974	3.4729	2.7649	1.0943	1.0928	2.7438
C12	1.5335	2.7494	3.4658	3.0730	2.8527	3.5199	2.4356	3.3526	2.6488	2.5281	2.5156		3.4729	1.0974	1.0943	2.7649	2.7438	1.0928
H13	2.1723	3.7454	2.5276	3.3974	4.0851	3.0649	2.6966	2.4715	3.6544	2.7620	1.0974	3.4729		4.3158	3.7725	1.7808	1.7799	3.7463
H14	2.1723	2.5276	3.7454	3.3974	3.0649	4.0851	2.6966	3.6544	2.4715	2.7620	3.4729	1.0974	4.3158		1.7808	3.7725	3.7463	1.7799
H15	2.1697	3.1186	3.7765	2.7483	2.2765	3.0845	3.3949	4.2123	3.6662	2.7712	2.7649	1.0943	3.7725	1.7808		2.5629	3.1056	1.7864
H16	2.1697	3.7765	3.1186	2.7483	3.0845	2.2765	3.3949	3.6662	4.2123	2.7712	1.0943	2.7649	1.7808	3.7725	2.5629		1.7864	3.1056
H17	2.1593	4.2933	3.7384	4.0804	4.3897	3.8748	2.6495	2.9506	3.5963	3.4777	1.0928	2.7438	1.7799	3.7463	3.1056	1.7864		2.5180
H18	2.1593	3.7384	4.2933	4.0804	3.8748	4.3897	2.6495	3.5963	2.9506	3.4777	2.7438	1.0928	3.7463	1.7799	1.7864	3.1056	2.5180

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	111.594	C1	N7	H9	111.594
C1	C10	H2	107.978	C1	C10	H3	107.978
C1	C10	N4	116.690	C1	C11	H13	110.220
C1	C11	H16	110.195	C1	C11	H17	109.466
C1	C12	H14	110.220	C1	C12	H15	110.195
C1	C12	H18	109.466	H2	C10	H3	107.385
H2	C10	N4	108.230	H3	C10	N4	108.230
H5	N4	H6	111.935	H5	N4	C10	114.092
H6	N4	C10	114.092	N7	C1	C10	110.986
N7	C1	C11	107.782	N7	C1	C12	107.782
H8	N7	H9	109.842	C10	C1	C11	110.012
C10	C1	C12	110.012	C11	C1	C12	110.217
H13	C11	H16	108.688	H13	C11	H17	108.712
H14	C12	H15	108.688	H14	C12	H18	108.712
H15	C12	H18	109.534	H16	C11	H17	109.534

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.048
2	H	0.191
3	H	0.191
4	N	-0.699
5	H	0.279
6	H	0.279
7	N	-0.660
8	H	0.266
9	H	0.266
10	C	-0.180
11	C	-0.509
12	C	-0.509
13	H	0.180
14	H	0.180
15	H	0.174
16	H	0.174
17	H	0.213
18	H	0.213

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

	x	y	z	Total
	-0.169	-0.111	0.000	0.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.089	0.573	0.000
y	0.573	-49.262	0.000
z	0.000	0.000	-36.916

Traceless
	x	y	z
x	8.000	0.573	0.000
y	0.573	-13.260	0.000
z	0.000	0.000	5.260

Polar
3z²-r²	10.520
x²-y²	14.173
xy	0.573
xz	0.000
yz	0.000

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

	x	y	z
x	7.836	0.505	0.000
y	0.505	7.121	0.000
z	0.000	0.000	7.938

<r²> (average value of r²) Å²

<r²>	183.032
(<r²>)^1/2	13.529

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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