CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-268.775108
Energy at 298.15K	-268.789612
Nuclear repulsion energy	267.108185

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3377	3329	1.97
2	A	3335	3287	6.91
3	A	3075	3031	36.75
4	A	3046	3002	50.54
5	A	2977	2935	1.71
6	A	2945	2903	47.66
7	A	1651	1627	15.48
8	A	1642	1619	25.29
9	A	1488	1466	9.85
10	A	1480	1459	5.69
11	A	1447	1426	0.42
12	A	1390	1370	11.58
13	A	1337	1317	9.39
14	A	1235	1217	7.63
15	A	1189	1172	26.75
16	A	1094	1078	7.34
17	A	1004	989	6.46
18	A	915	902	204.89
19	A	884	871	29.34
20	A	856	844	173.21
21	A	718	708	11.52
22	A	495	488	12.59
23	A	408	402	11.17
24	A	348	343	0.09
25	A	252	248	5.94
26	A	246	243	0.43
27	A	3469	3420	0.56
28	A	3427	3378	3.53
29	A	3071	3027	0.82
30	A	3043	3000	12.89
31	A	2991	2948	43.03
32	A	2972	2929	39.73
33	A	1472	1451	0.45
34	A	1461	1440	0.15
35	A	1387	1367	2.70
36	A	1366	1347	10.79
37	A	1322	1303	0.00
38	A	1162	1146	0.33
39	A	1040	1025	1.39
40	A	974	960	0.86
41	A	922	909	0.45
42	A	838	826	0.35
43	A	440	434	0.90
44	A	343	338	26.12
45	A	315	311	0.33
46	A	288	283	71.05
47	A	206	203	0.61
48	A	120	118	1.35

Unscaled Zero Point Vibrational Energy (zpe) 35729.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 35218.4 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 PBEPBE/6-31G*

A	B	C
0.14579	0.08428	0.08350

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.377	0.228	0.000
H2	1.520	0.813	0.887
H3	1.520	0.813	-0.887
N4	1.920	-1.033	0.000
H5	1.651	-1.589	0.820
H6	1.651	-1.589	-0.820
N7	-0.910	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	-0.910	-0.468	-1.262
C12	-0.910	-0.468	1.262
H13	-0.555	0.044	-2.175
H14	-0.555	0.044	2.175
H15	-0.576	-1.520	1.313
H16	-0.576	-1.520	-1.313
H17	-2.012	-0.454	-1.271
H18	-2.012	-0.454	1.271

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1735	2.1735	2.6197	2.8431	2.8431	1.4810	2.0536	2.0536	1.5623	1.5367	1.5367	2.1904	2.1904	2.1947	2.1947	2.1807	2.1807
H2	2.1735		1.7732	2.0859	2.4063	2.9492	2.7067	2.9606	2.4220	1.1088	3.4873	2.7726	3.7776	2.5604	3.1646	3.8301	4.3283	3.7719
H3	2.1735	1.7732		2.0859	2.9492	2.4063	2.7067	2.4220	2.9606	1.1088	2.7726	3.4873	2.5604	3.7776	3.8301	3.1646	3.7719	4.3283
N4	2.6197	2.0859	2.0859		1.0270	1.0270	3.8718	4.0627	4.0627	1.4663	3.1498	3.1498	3.4663	3.4663	2.8622	2.8622	4.1730	4.1730
H5	2.8431	2.4063	2.9492	1.0270		1.6398	4.1786	4.5908	4.2889	2.0547	3.4852	2.8301	4.0621	3.0605	2.2819	3.0841	4.3678	3.8614
H6	2.8431	2.9492	2.4063	1.0270	1.6398		4.1786	4.2889	4.5908	2.0547	2.8301	3.4852	3.0605	4.0621	3.0841	2.2819	3.8614	4.3678
N7	1.4810	2.7067	2.7067	3.8718	4.1786	4.1786		1.0303	1.0303	2.5056	2.4307	2.4307	2.7036	2.7036	3.4095	3.4095	2.6617	2.6617
H8	2.0536	2.9606	2.4220	4.0627	4.5908	4.2889	1.0303		1.6348	2.6637	2.6402	3.3310	2.4692	3.6345	4.2051	3.6594	2.9937	3.6217
H9	2.0536	2.4220	2.9606	4.0627	4.2889	4.5908	1.0303	1.6348		2.6637	3.3310	2.6402	3.6345	2.4692	3.6594	4.2051	3.6217	2.9937
C10	1.5623	1.1088	1.1088	1.4663	2.0547	2.0547	2.5056	2.6637	2.6637		2.5461	2.5461	2.7926	2.7926	2.8129	2.8129	3.5099	3.5099
C11	1.5367	3.4873	2.7726	3.1498	3.4852	2.8301	2.4307	2.6402	3.3310	2.5461		2.5232	1.1062	3.4930	2.8005	1.1041	1.1022	2.7617
C12	1.5367	2.7726	3.4873	3.1498	2.8301	3.4852	2.4307	3.3310	2.6402	2.5461	2.5232		3.4930	1.1062	1.1041	2.8005	2.7617	1.1022
H13	2.1904	3.7776	2.5604	3.4663	4.0621	3.0605	2.7036	2.4692	3.6345	2.7926	1.1062	3.4930		4.3507	3.8223	1.7857	1.7862	3.7746
H14	2.1904	2.5604	3.7776	3.4663	3.0605	4.0621	2.7036	3.6345	2.4692	2.7926	3.4930	1.1062	4.3507		1.7857	3.8223	3.7746	1.7862
H15	2.1947	3.1646	3.8301	2.8622	2.2819	3.0841	3.4095	4.2051	3.6594	2.8129	2.8005	1.1041	3.8223	1.7857		2.6252	3.1420	1.7890
H16	2.1947	3.8301	3.1646	2.8622	3.0841	2.2819	3.4095	3.6594	4.2051	2.8129	1.1041	2.8005	1.7857	3.8223	2.6252		1.7890	3.1420
H17	2.1807	4.3283	3.7719	4.1730	4.3678	3.8614	2.6617	2.9937	3.6217	3.5099	1.1022	2.7617	1.7862	3.7746	3.1420	1.7890		2.5414
H18	2.1807	3.7719	4.3283	4.1730	3.8614	4.3678	2.6617	3.6217	2.9937	3.5099	2.7617	1.1022	3.7746	1.7862	1.7890	3.1420	2.5414

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	108.382	C1	N7	H9	108.382
C1	C10	H2	107.707	C1	C10	H3	107.707
C1	C10	N4	119.730	C1	C11	H13	110.896
C1	C11	H16	111.362	C1	C11	H17	110.368
C1	C12	H14	110.896	C1	C12	H15	111.362
C1	C12	H18	110.368	H2	C10	H3	106.187
H2	C10	N4	107.386	H3	C10	N4	107.386
H5	N4	H6	105.951	H5	N4	C10	109.737
H6	N4	C10	109.737	N7	C1	C10	110.807
N7	C1	C11	107.304	N7	C1	C12	107.304
H8	N7	H9	104.998	C10	C1	C11	110.483
C10	C1	C12	110.483	C11	C1	C12	110.364
H13	C11	H16	107.778	H13	C11	H17	107.962
H14	C12	H15	107.778	H14	C12	H18	107.962
H15	C12	H18	108.354	H16	C11	H17	108.354

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.139
2	H	0.140
3	H	0.140
4	N	-0.687
5	H	0.298
6	H	0.298
7	N	-0.681
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
	-0.101	-0.286	0.000	0.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.042	2.901	0.000
y	2.901	-36.152	0.000
z	0.000	0.000	-37.156

Traceless
	x	y	z
x	-12.388	2.901	0.000
y	2.901	6.947	0.000
z	0.000	0.000	5.441

Polar
3z²-r²	10.881
x²-y²	-12.890
xy	2.901
xz	0.000
yz	0.000

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

	x	y	z
x	8.483	-0.327	0.000
y	-0.327	9.058	0.000
z	0.000	0.000	8.841

<r²> (average value of r²) Å²

<r²>	184.953
(<r²>)^1/2	13.600

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

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

States and conformations

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