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	-268.798628
Energy at 298.15K	-268.813137
Nuclear repulsion energy	267.261349

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	3404	3357	1.47
2	A	3363	3317	5.89
3	A	3077	3035	35.10
4	A	3050	3008	47.60
5	A	2976	2936	2.28
6	A	2942	2902	46.85
7	A	1620	1598	14.91
8	A	1612	1590	23.71
9	A	1471	1451	8.57
10	A	1462	1442	5.10
11	A	1431	1411	0.59
12	A	1374	1355	11.65
13	A	1324	1306	7.82
14	A	1226	1209	7.80
15	A	1182	1166	26.25
16	A	1090	1075	8.62
17	A	995	981	4.37
18	A	904	892	145.13
19	A	873	861	60.05
20	A	840	829	193.24
21	A	715	705	14.89
22	A	495	488	12.77
23	A	409	403	11.25
24	A	348	343	0.10
25	A	252	248	5.64
26	A	248	244	0.53
27	A	3497	3449	0.23
28	A	3454	3406	2.68
29	A	3074	3031	0.80
30	A	3047	3005	12.69
31	A	2990	2949	40.91
32	A	2971	2931	38.25
33	A	1455	1435	0.28
34	A	1443	1423	0.15
35	A	1375	1356	2.76
36	A	1351	1333	10.60
37	A	1309	1291	0.01
38	A	1151	1135	0.28
39	A	1032	1018	1.39
40	A	965	952	0.80
41	A	916	903	0.49
42	A	833	822	0.40
43	A	440	434	1.09
44	A	342	338	23.77
45	A	314	310	0.22
46	A	287	283	67.60
47	A	207	204	0.89
48	A	121	119	1.25

Unscaled Zero Point Vibrational Energy (zpe) 35628.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 35139.9 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
0.14584	0.08439	0.08362

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	1.517	0.814	0.885
H3	1.517	0.814	-0.885
N4	1.917	-1.033	0.000
H5	1.649	-1.588	0.819
H6	1.649	-1.588	-0.819
N7	-0.909	1.609	0.000
H8	-0.527	2.105	-0.816
H9	-0.527	2.105	0.816
C10	1.186	0.237	0.000
C11	-0.909	-0.469	-1.262
C12	-0.909	-0.469	1.262
H13	-0.554	0.042	-2.174
H14	-0.554	0.042	2.174
H15	-0.574	-1.518	1.311
H16	-0.574	-1.518	-1.311
H17	-2.010	-0.455	-1.272
H18	-2.010	-0.455	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		2.1714	2.1714	2.6179	2.8420	2.8420	1.4798	2.0521	2.0521	1.5627	1.5367	1.5367	2.1892	2.1892	2.1931	2.1931	2.1801	2.1801
H2	2.1714		1.7708	2.0870	2.4073	2.9488	2.7025	2.9565	2.4188	1.1080	3.4849	2.7707	3.7743	2.5584	3.1620	3.8265	4.3253	3.7688
H3	2.1714	1.7708		2.0870	2.9488	2.4073	2.7025	2.4188	2.9565	1.1080	2.7707	3.4849	2.5584	3.7743	3.8265	3.1620	3.7688	4.3253
N4	2.6179	2.0870	2.0870		1.0253	1.0253	3.8689	4.0605	4.0605	1.4648	3.1463	3.1463	3.4623	3.4623	2.8572	2.8572	4.1684	4.1684
H5	2.8420	2.4073	2.9488	1.0253		1.6378	4.1763	4.5884	4.2872	2.0532	3.4826	2.8277	4.0584	3.0576	2.2787	3.0801	4.3642	3.8575
H6	2.8420	2.9488	2.4073	1.0253	1.6378		4.1763	4.2872	4.5884	2.0532	2.8277	3.4826	3.0576	4.0584	3.0801	2.2787	3.8575	4.3642
N7	1.4798	2.7025	2.7025	3.8689	4.1763	4.1763		1.0286	1.0286	2.5048	2.4310	2.4310	2.7033	2.7033	3.4078	3.4078	2.6630	2.6630
H8	2.0521	2.9565	2.4188	4.0605	4.5884	4.2872	1.0286		1.6320	2.6632	2.6403	3.3300	2.4700	3.6328	4.2022	3.6577	2.9941	3.6216
H9	2.0521	2.4188	2.9565	4.0605	4.2872	4.5884	1.0286	1.6320		2.6632	3.3300	2.6403	3.6328	2.4700	3.6577	4.2022	3.6216	2.9941
C10	1.5627	1.1080	1.1080	1.4648	2.0532	2.0532	2.5048	2.6632	2.6632		2.5454	2.5454	2.7911	2.7911	2.8103	2.8103	3.5087	3.5087
C11	1.5367	3.4849	2.7707	3.1463	3.4826	2.8277	2.4310	2.6403	3.3300	2.5454		2.5231	1.1048	3.4916	2.7987	1.1028	1.1009	2.7622
C12	1.5367	2.7707	3.4849	3.1463	2.8277	3.4826	2.4310	3.3300	2.6403	2.5454	2.5231		3.4916	1.1048	1.1028	2.7987	2.7622	1.1009
H13	2.1892	3.7743	2.5584	3.4623	4.0584	3.0576	2.7033	2.4700	3.6328	2.7911	1.1048	3.4916		4.3482	3.8189	1.7835	1.7842	3.7740
H14	2.1892	2.5584	3.7743	3.4623	3.0576	4.0584	2.7033	3.6328	2.4700	2.7911	3.4916	1.1048	4.3482		1.7835	3.8189	3.7740	1.7842
H15	2.1931	3.1620	3.8265	2.8572	2.2787	3.0801	3.4078	4.2022	3.6577	2.8103	2.7987	1.1028	3.8189	1.7835		2.6224	3.1406	1.7868
H16	2.1931	3.8265	3.1620	2.8572	3.0801	2.2787	3.4078	3.6577	4.2022	2.8103	1.1028	2.7987	1.7835	3.8189	2.6224		1.7868	3.1406
H17	2.1801	4.3253	3.7688	4.1684	4.3642	3.8575	2.6630	2.9941	3.6216	3.5087	1.1009	2.7622	1.7842	3.7740	3.1406	1.7868		2.5436
H18	2.1801	3.7688	4.3253	4.1684	3.8575	4.3642	2.6630	3.6216	2.9941	3.5087	2.7622	1.1009	3.7740	1.7842	1.7868	3.1406	2.5436

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	108.444	C1	N7	H9	108.444
C1	C10	H2	107.562	C1	C10	H3	107.562
C1	C10	N4	119.661	C1	C11	H13	110.887
C1	C11	H16	111.322	C1	C11	H17	110.401
C1	C12	H14	110.887	C1	C12	H15	111.322
C1	C12	H18	110.401	H2	C10	H3	106.086
H2	C10	N4	107.611	H3	C10	N4	107.611
H5	N4	H6	106.009	H5	N4	C10	109.825
H6	N4	C10	109.825	N7	C1	C10	110.795
N7	C1	C11	107.381	N7	C1	C12	107.381
H8	N7	H9	104.986	C10	C1	C11	110.418
C10	C1	C12	110.418	C11	C1	C12	110.361
H13	C11	H16	107.783	H13	C11	H17	107.973
H14	C12	H15	107.783	H14	C12	H18	107.973
H15	C12	H18	108.355	H16	C11	H17	108.355

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.081
2	H	0.103
3	H	0.103
4	N	-0.578
5	H	0.241
6	H	0.241
7	N	-0.558
8	H	0.232
9	H	0.232
10	C	-0.102
11	C	-0.339
12	C	-0.339
13	H	0.107
14	H	0.107
15	H	0.102
16	H	0.102
17	H	0.133
18	H	0.133

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

	x	y	z	Total
	-0.098	-0.282	0.000	0.298
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.679	2.778	0.000
y	2.778	-36.163	0.000
z	0.000	0.000	-37.172

Traceless
	x	y	z
x	-12.011	2.778	0.000
y	2.778	6.763	0.000
z	0.000	0.000	5.249

Polar
3z²-r²	10.497
x²-y²	-12.516
xy	2.778
xz	0.000
yz	0.000

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

	x	y	z
x	8.608	-0.314	0.000
y	-0.314	9.174	0.000
z	0.000	0.000	8.963

<r²> (average value of r²) Å²

<r²>	184.698
(<r²>)^1/2	13.590

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)