CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-269.066864
Energy at 298.15K	-269.081652
HF Energy	-269.066864
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3353	0.25
2	A'	3504	3324	2.14
3	A'	3166	3003	39.02
4	A'	3137	2975	52.98
5	A'	3066	2908	2.42
6	A'	3041	2885	49.13
7	A'	1708	1620	19.82
8	A'	1706	1618	34.79
9	A'	1543	1464	10.72
10	A'	1538	1458	5.62
11	A'	1508	1431	0.77
12	A'	1453	1378	13.76
13	A'	1401	1329	6.58
14	A'	1291	1225	8.08
15	A'	1253	1188	27.93
16	A'	1145	1086	11.10
17	A'	1043	989	0.29
18	A'	951	902	85.02
19	A'	916	869	221.98
20	A'	890	844	138.13
21	A'	747	708	12.82
22	A'	521	494	12.86
23	A'	435	412	12.05
24	A'	373	354	0.14
25	A'	273	259	4.95
26	A'	256	243	1.44
27	A"	3628	3441	0.04
28	A"	3595	3410	0.74
29	A"	3162	2999	1.16
30	A"	3133	2972	17.28
31	A"	3089	2929	42.02
32	A"	3061	2903	41.12
33	A"	1527	1449	0.78
34	A"	1516	1438	0.17
35	A"	1444	1370	8.65
36	A"	1423	1350	7.14
37	A"	1371	1301	0.10
38	A"	1204	1142	0.31
39	A"	1081	1026	1.30
40	A"	1015	963	0.82
41	A"	964	914	0.33
42	A"	874	829	0.06
43	A"	462	438	1.00
44	A"	359	340	24.05
45	A"	334	316	13.92
46	A"	292	277	69.94
47	A"	214	203	0.20
48	A"	105	100	2.34

Unscaled Zero Point Vibrational Energy (zpe) 37125.6 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 35213.6 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 wB97X-D/6-31G*

A	B	C
0.14733	0.08554	0.08484

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.372	0.223	0.000
H2	1.512	0.815	0.879
H3	1.512	0.815	-0.879
N4	1.908	-1.017	0.000
H5	1.663	-1.570	0.816
H6	1.663	-1.570	-0.816
N7	-0.905	1.595	0.000
H8	-0.549	2.097	-0.813
H9	-0.549	2.097	0.813
C10	1.180	0.246	0.000
C11	-0.905	-0.473	-1.256
C12	-0.905	-0.473	1.256
H13	-0.531	0.018	-2.164
H14	-0.531	0.018	2.164
H15	-0.600	-1.524	1.293
H16	-0.600	-1.524	-1.293
H17	-1.998	-0.431	-1.275
H18	-1.998	-0.431	1.275

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1623	2.1623	2.5953	2.8322	2.8322	1.4722	2.0504	2.0504	1.5523	1.5315	1.5315	2.1793	2.1793	2.1853	2.1853	2.1672	2.1672
H2	2.1623		1.7589	2.0705	2.3909	2.9304	2.6881	2.9592	2.4286	1.0991	3.4732	2.7649	3.7515	2.5421	3.1790	3.8281	4.3032	3.7460
H3	2.1623	1.7589		2.0705	2.9304	2.3909	2.6881	2.4286	2.9592	1.0991	2.7649	3.4732	2.5421	3.7515	3.8281	3.1790	3.7460	4.3032
N4	2.5953	2.0705	2.0705		1.0159	1.0159	3.8388	4.0491	4.0491	1.4576	3.1285	3.1285	3.4212	3.4212	2.8671	2.8671	4.1502	4.1502
H5	2.8322	2.3909	2.9304	1.0159		1.6320	4.1567	4.5819	4.2826	2.0486	3.4774	2.8271	4.0271	3.0256	2.3132	3.0937	4.3668	3.8610
H6	2.8322	2.9304	2.3909	1.0159	1.6320		4.1567	4.2826	4.5819	2.0486	2.8271	3.4774	3.0256	4.0271	3.0937	2.3132	3.8610	4.3668
N7	1.4722	2.6881	2.6881	3.8388	4.1567	4.1567		1.0192	1.0192	2.4837	2.4193	2.4193	2.7033	2.7033	3.3902	3.3902	2.6318	2.6318
H8	2.0504	2.9592	2.4286	4.0491	4.5819	4.2826	1.0192		1.6254	2.6605	2.6316	3.3179	2.4792	3.6305	4.1890	3.6530	2.9503	3.5845
H9	2.0504	2.4286	2.9592	4.0491	4.2826	4.5819	1.0192	1.6254		2.6605	3.3179	2.6316	3.6305	2.4792	3.6530	4.1890	3.5845	2.9503
C10	1.5523	1.0991	1.0991	1.4576	2.0486	2.0486	2.4837	2.6605	2.6605		2.5382	2.5382	2.7683	2.7683	2.8238	2.8238	3.4906	3.4906
C11	1.5315	3.4732	2.7649	3.1285	3.4774	2.8271	2.4193	2.6316	3.3179	2.5382		2.5122	1.0975	3.4751	2.7742	1.0953	1.0937	2.7570
C12	1.5315	2.7649	3.4732	3.1285	2.8271	3.4774	2.4193	3.3179	2.6316	2.5382	2.5122		3.4751	1.0975	1.0953	2.7742	2.7570	1.0937
H13	2.1793	3.7515	2.5421	3.4212	4.0271	3.0256	2.7033	2.4792	3.6305	2.7683	1.0975	3.4751		4.3277	3.7859	1.7725	1.7729	3.7652
H14	2.1793	2.5421	3.7515	3.4212	3.0256	4.0271	2.7033	3.6305	2.4792	2.7683	3.4751	1.0975	4.3277		1.7725	3.7859	3.7652	1.7729
H15	2.1853	3.1790	3.8281	2.8671	2.3132	3.0937	3.3902	4.1890	3.6530	2.8238	2.7742	1.0953	3.7859	1.7725		2.5860	3.1210	1.7741
H16	2.1853	3.8281	3.1790	2.8671	3.0937	2.3132	3.3902	3.6530	4.1890	2.8238	1.0953	2.7742	1.7725	3.7859	2.5860		1.7741	3.1210
H17	2.1672	4.3032	3.7460	4.1502	4.3668	3.8610	2.6318	2.9503	3.5845	3.4906	1.0937	2.7570	1.7729	3.7652	3.1210	1.7741		2.5496
H18	2.1672	3.7460	4.3032	4.1502	3.8610	4.3668	2.6318	3.5845	2.9503	3.4906	2.7570	1.0937	3.7652	1.7729	1.7741	3.1210	2.5496

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	109.424	C1	N7	H9	109.424
C1	C10	H2	108.055	C1	C10	H3	108.055
C1	C10	N4	119.109	C1	C11	H13	110.898
C1	C11	H16	111.508	C1	C11	H17	110.165
C1	C12	H14	110.898	C1	C12	H15	111.508
C1	C12	H18	110.165	H2	C10	H3	106.289
H2	C10	N4	107.331	H3	C10	N4	107.331
H5	N4	H6	106.886	H5	N4	C10	110.562
H6	N4	C10	110.562	N7	C1	C10	110.380
N7	C1	C11	107.293	N7	C1	C12	107.293
H8	N7	H9	105.763	C10	C1	C11	110.778
C10	C1	C12	110.778	C11	C1	C12	110.200
H13	C11	H16	107.862	H13	C11	H17	108.011
H14	C12	H15	107.862	H14	C12	H18	108.011
H15	C12	H18	108.276	H16	C11	H17	108.276

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.142
2	H	0.146
3	H	0.146
4	N	-0.744
5	H	0.314
6	H	0.314
7	N	-0.734
8	H	0.306
9	H	0.306
10	C	-0.176
11	C	-0.491
12	C	-0.491
13	H	0.151
14	H	0.151
15	H	0.147
16	H	0.147
17	H	0.183
18	H	0.183

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

	x	y	z	Total
	-0.112	-0.266	0.000	0.288
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.103	2.956	0.000
y	2.956	-35.785	0.000
z	0.000	0.000	-36.800

Traceless
	x	y	z
x	-12.810	2.956	0.000
y	2.956	7.167	0.000
z	0.000	0.000	5.643

Polar
3z²-r²	11.287
x²-y²	-13.318
xy	2.956
xz	0.000
yz	0.000

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

	x	y	z
x	7.939	-0.261	0.000
y	-0.261	8.601	0.000
z	0.000	0.000	8.468

<r²> (average value of r²) Å²

<r²>	182.683
(<r²>)^1/2	13.516

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

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