CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-268.775115
Energy at 298.15K	-268.789646
Nuclear repulsion energy	267.102224

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3323	1.98
2	A	3333	3278	6.99
3	A	3074	3024	36.44
4	A	3045	2995	50.06
5	A	2977	2928	2.23
6	A	2942	2894	47.70
7	A	1650	1623	14.90
8	A	1644	1617	25.83
9	A	1489	1464	9.99
10	A	1481	1457	5.61
11	A	1447	1423	0.35
12	A	1390	1367	11.48
13	A	1337	1314	9.14
14	A	1234	1214	7.72
15	A	1190	1171	25.83
16	A	1095	1077	7.05
17	A	1005	988	5.16
18	A	915	900	209.89
19	A	881	867	35.65
20	A	861	847	166.80
21	A	719	708	9.84
22	A	495	486	12.30
23	A	408	401	11.02
24	A	350	344	0.12
25	A	257	253	1.83
26	A	248	244	4.56
27	A	3471	3414	0.55
28	A	3425	3368	3.57
29	A	3071	3020	0.87
30	A	3043	2993	13.60
31	A	2988	2939	43.20
32	A	2972	2923	38.82
33	A	1471	1447	0.52
34	A	1463	1439	0.10
35	A	1385	1362	3.06
36	A	1367	1345	10.47
37	A	1322	1301	0.00
38	A	1165	1146	0.36
39	A	1040	1023	1.25
40	A	976	960	0.90
41	A	924	909	0.44
42	A	837	824	0.34
43	A	440	433	0.40
44	A	346	340	25.48
45	A	314	309	0.95
46	A	285	280	72.33
47	A	215	211	0.00
48	A	121	119	1.35

Unscaled Zero Point Vibrational Energy (zpe) 35744.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 35154.6 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 PBEPBEultrafine/6-31G*

A	B	C
0.14579	0.08426	0.08350

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.377	0.228	0.000
H2	1.519	0.814	0.887
H3	1.519	0.814	-0.887
N4	1.921	-1.031	0.000
H5	1.652	-1.588	0.820
H6	1.652	-1.588	-0.820
N7	-0.911	1.609	0.000
H8	-0.527	2.106	-0.817
H9	-0.527	2.106	0.817
C10	1.186	0.237	0.000
C11	-0.911	-0.469	-1.261
C12	-0.911	-0.469	1.261
H13	-0.552	0.040	-2.175
H14	-0.552	0.040	2.175
H15	-0.579	-1.521	1.309
H16	-0.579	-1.521	-1.309
H17	-2.013	-0.452	-1.272
H18	-2.013	-0.452	1.272

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1737	2.1737	2.6206	2.8433	2.8433	1.4805	2.0533	2.0533	1.5630	1.5366	1.5366	2.1905	2.1905	2.1942	2.1942	2.1806	2.1806
H2	2.1737		1.7731	2.0863	2.4064	2.9493	2.7059	2.9593	2.4206	1.1089	3.4875	2.7732	3.7769	2.5594	3.1678	3.8312	4.3284	3.7715
H3	2.1737	1.7731		2.0863	2.9493	2.4064	2.7059	2.4206	2.9593	1.1089	2.7732	3.4875	2.5594	3.7769	3.8312	3.1678	3.7715	4.3284
N4	2.6206	2.0863	2.0863		1.0270	1.0270	3.8718	4.0622	4.0622	1.4662	3.1506	3.1506	3.4640	3.4640	2.8647	2.8647	4.1748	4.1748
H5	2.8433	2.4064	2.9493	1.0270		1.6398	4.1781	4.5899	4.2880	2.0542	3.4853	2.8304	4.0595	3.0570	2.2848	3.0846	4.3696	3.8629
H6	2.8433	2.9493	2.4064	1.0270	1.6398		4.1781	4.2880	4.5899	2.0542	2.8304	3.4853	3.0570	4.0595	3.0846	2.2848	3.8629	4.3696
N7	1.4805	2.7059	2.7059	3.8718	4.1781	4.1781		1.0305	1.0305	2.5055	2.4308	2.4308	2.7058	2.7058	3.4091	3.4091	2.6605	2.6605
H8	2.0533	2.9593	2.4206	4.0622	4.5899	4.2880	1.0305		1.6346	2.6632	2.6407	3.3311	2.4719	3.6362	4.2046	3.6603	2.9922	3.6210
H9	2.0533	2.4206	2.9593	4.0622	4.2880	4.5899	1.0305	1.6346		2.6632	3.3311	2.6407	3.6362	2.4719	3.6603	4.2046	3.6210	2.9922
C10	1.5630	1.1089	1.1089	1.4662	2.0542	2.0542	2.5055	2.6632	2.6632		2.5465	2.5465	2.7915	2.7915	2.8146	2.8146	3.5104	3.5104
C11	1.5366	3.4875	2.7732	3.1506	3.4853	2.8304	2.4308	2.6407	3.3311	2.5465		2.5224	1.1062	3.4926	2.7972	1.1041	1.1022	2.7626
C12	1.5366	2.7732	3.4875	3.1506	2.8304	3.4853	2.4308	3.3311	2.6407	2.5465	2.5224		3.4926	1.1062	1.1041	2.7972	2.7626	1.1022
H13	2.1905	3.7769	2.5594	3.4640	4.0595	3.0570	2.7058	2.4719	3.6362	2.7915	1.1062	3.4926		4.3509	3.8188	1.7858	1.7863	3.7762
H14	2.1905	2.5594	3.7769	3.4640	3.0570	4.0595	2.7058	3.6362	2.4719	2.7915	3.4926	1.1062	4.3509		1.7858	3.8188	3.7762	1.7863
H15	2.1942	3.1678	3.8312	2.8647	2.2848	3.0846	3.4091	4.2046	3.6603	2.8146	2.7972	1.1041	3.8188	1.7858		2.6188	3.1404	1.7888
H16	2.1942	3.8312	3.1678	2.8647	3.0846	2.2848	3.4091	3.6603	4.2046	2.8146	1.1041	2.7972	1.7858	3.8188	2.6188		1.7888	3.1404
H17	2.1806	4.3284	3.7715	4.1748	4.3696	3.8629	2.6605	2.9922	3.6210	3.5104	1.1022	2.7626	1.7863	3.7762	3.1404	1.7888		2.5440
H18	2.1806	3.7715	4.3284	4.1748	3.8629	4.3696	2.6605	3.6210	2.9922	3.5104	2.7626	1.1022	3.7762	1.7863	1.7888	3.1404	2.5440

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	108.380	C1	N7	H9	108.380
C1	C10	H2	107.672	C1	C10	H3	107.672
C1	C10	N4	119.761	C1	C11	H13	110.913
C1	C11	H16	111.335	C1	C11	H17	110.369
C1	C12	H14	110.913	C1	C12	H15	111.335
C1	C12	H18	110.369	H2	C10	H3	106.157
H2	C10	N4	107.416	H3	C10	N4	107.416
H5	N4	H6	105.947	H5	N4	C10	109.704
H6	N4	C10	109.704	N7	C1	C10	110.788
N7	C1	C11	107.334	N7	C1	C12	107.334
H8	N7	H9	104.958	C10	C1	C11	110.483
C10	C1	C12	110.483	C11	C1	C12	110.324
H13	C11	H16	107.788	H13	C11	H17	107.969
H14	C12	H15	107.788	H14	C12	H18	107.969
H15	C12	H18	108.346	H16	C11	H17	108.346

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.138
2	H	0.140
3	H	0.140
4	N	-0.687
5	H	0.298
6	H	0.298
7	N	-0.680
8	H	0.289
9	H	0.289
10	C	-0.195
11	C	-0.476
12	C	-0.476
13	H	0.146
14	H	0.146
15	H	0.141
16	H	0.141
17	H	0.174
18	H	0.174

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

	x	y	z	Total
	-0.102	-0.288	0.000	0.305
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.048	2.899	0.000
y	2.899	-36.151	0.000
z	0.000	0.000	-37.160

Traceless
	x	y	z
x	-12.392	2.899	0.000
y	2.899	6.953	0.000
z	0.000	0.000	5.440

Polar
3z²-r²	10.879
x²-y²	-12.897
xy	2.899
xz	0.000
yz	0.000

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

	x	y	z
x	8.486	-0.326	0.000
y	-0.326	9.057	0.000
z	0.000	0.000	8.840

<r²> (average value of r²) Å²

<r²>	184.967
(<r²>)^1/2	13.600

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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