CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-268.793728
Energy at 298.15K	-268.808201
Nuclear repulsion energy	267.045705

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3369	3349	1.72
2	A	3333	3314	6.49
3	A	3065	3048	34.74
4	A	3040	3022	43.51
5	A	2964	2947	2.83
6	A	2929	2912	48.68
7	A	1596	1587	10.60
8	A	1585	1575	20.79
9	A	1426	1418	7.83
10	A	1419	1411	5.99
11	A	1391	1383	0.67
12	A	1344	1336	11.11
13	A	1300	1293	7.33
14	A	1214	1207	7.60
15	A	1170	1163	24.93
16	A	1091	1084	11.98
17	A	986	980	5.07
18	A	907	902	156.49
19	A	876	871	35.47
20	A	845	840	151.50
21	A	718	714	11.88
22	A	492	489	9.50
23	A	408	405	9.29
24	A	346	344	0.02
25	A	251	250	4.52
26	A	240	239	1.14
27	A	3451	3431	0.17
28	A	3414	3395	2.44
29	A	3062	3044	0.51
30	A	3038	3020	12.71
31	A	2976	2959	40.97
32	A	2959	2942	39.82
33	A	1411	1403	0.10
34	A	1399	1391	0.05
35	A	1356	1349	1.26
36	A	1328	1321	10.33
37	A	1289	1282	0.64
38	A	1142	1135	0.24
39	A	1028	1022	1.42
40	A	948	943	0.59
41	A	904	899	0.56
42	A	829	824	0.46
43	A	438	435	1.12
44	A	341	339	17.32
45	A	305	303	0.12
46	A	279	277	57.83
47	A	199	198	0.28
48	A	121	120	1.23

Unscaled Zero Point Vibrational Energy (zpe) 35261.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35057.1 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/cc-pVDZ

A	B	C
0.14577	0.08438	0.08361

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.376	0.230	0.000
H2	1.519	0.817	0.889
H3	1.519	0.817	-0.889
N4	1.917	-1.035	0.000
H5	1.633	-1.594	0.817
H6	1.633	-1.594	-0.817
N7	-0.909	1.609	0.000
H8	-0.514	2.107	-0.815
H9	-0.514	2.107	0.815
C10	1.186	0.234	0.000
C11	-0.909	-0.467	-1.261
C12	-0.909	-0.467	1.261
H13	-0.556	0.051	-2.178
H14	-0.556	0.051	2.178
H15	-0.568	-1.521	1.317
H16	-0.568	-1.521	-1.317
H17	-2.017	-0.458	-1.271
H18	-2.017	-0.458	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		2.1740	2.1740	2.6189	2.8339	2.8339	1.4793	2.0513	2.0513	1.5623	1.5361	1.5361	2.1929	2.1929	2.1992	2.1992	2.1858	2.1858
H2	2.1740		1.7790	2.0930	2.4156	2.9569	2.7041	2.9494	2.4081	1.1145	3.4883	2.7717	3.7817	2.5596	3.1634	3.8330	4.3346	3.7774
H3	2.1740	1.7790		2.0930	2.9569	2.4156	2.7041	2.4081	2.9494	1.1145	2.7717	3.4883	2.5596	3.7817	3.8330	3.1634	3.7774	4.3346
N4	2.6189	2.0930	2.0930		1.0306	1.0306	3.8705	4.0552	4.0552	1.4643	3.1466	3.1466	3.4699	3.4699	2.8546	2.8546	4.1741	4.1741
H5	2.8339	2.4156	2.9569	1.0306		1.6346	4.1707	4.5796	4.2788	2.0520	3.4715	2.8158	4.0584	3.0578	2.2582	3.0666	4.3554	3.8491
H6	2.8339	2.9569	2.4156	1.0306	1.6346		4.1707	4.2788	4.5796	2.0520	2.8158	3.4715	3.0578	4.0584	3.0666	2.2582	3.8491	4.3554
N7	1.4793	2.7041	2.7041	3.8705	4.1707	4.1707		1.0335	1.0335	2.5065	2.4296	2.4296	2.7016	2.7016	3.4135	3.4135	2.6672	2.6672
H8	2.0513	2.9494	2.4081	4.0552	4.5796	4.2788	1.0335		1.6302	2.6575	2.6422	3.3306	2.4671	3.6316	4.2085	3.6631	3.0072	3.6312
H9	2.0513	2.4081	2.9494	4.0552	4.2788	4.5796	1.0335	1.6302		2.6575	3.3306	2.6422	3.6316	2.4671	3.6631	4.2085	3.6312	3.0072
C10	1.5623	1.1145	1.1145	1.4643	2.0520	2.0520	2.5065	2.6575	2.6575		2.5441	2.5441	2.7952	2.7952	2.8095	2.8095	3.5143	3.5143
C11	1.5361	3.4883	2.7717	3.1466	3.4715	2.8158	2.4296	2.6422	3.3306	2.5441		2.5219	1.1112	3.4959	2.8057	1.1092	1.1075	2.7631
C12	1.5361	2.7717	3.4883	3.1466	2.8158	3.4715	2.4296	3.3306	2.6422	2.5441	2.5219		3.4959	1.1112	1.1092	2.8057	2.7631	1.1075
H13	2.1929	3.7817	2.5596	3.4699	4.0584	3.0578	2.7016	2.4671	3.6316	2.7952	1.1112	3.4959		4.3565	3.8324	1.7929	1.7934	3.7797
H14	2.1929	2.5596	3.7817	3.4699	3.0578	4.0584	2.7016	3.6316	2.4671	2.7952	3.4959	1.1112	4.3565		1.7929	3.8324	3.7797	1.7934
H15	2.1992	3.1634	3.8330	2.8546	2.2582	3.0666	3.4135	4.2085	3.6631	2.8095	2.8057	1.1092	3.8324	1.7929		2.6335	3.1500	1.7975
H16	2.1992	3.8330	3.1634	2.8546	3.0666	2.2582	3.4135	3.6631	4.2085	2.8095	1.1092	2.8057	1.7929	3.8324	2.6335		1.7975	3.1500
H17	2.1858	4.3346	3.7774	4.1741	4.3554	3.8491	2.6672	3.0072	3.6312	3.5143	1.1075	2.7631	1.7934	3.7797	3.1500	1.7975		2.5410
H18	2.1858	3.7774	4.3346	4.1741	3.8491	4.3554	2.6672	3.6312	3.0072	3.5143	2.7631	1.1075	3.7797	1.7934	1.7975	3.1500	2.5410

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	108.128	C1	N7	H9	108.128
C1	C10	H2	107.439	C1	C10	H3	107.439
C1	C10	N4	119.792	C1	C11	H13	110.837
C1	C11	H16	111.454	C1	C11	H17	110.497
C1	C12	H14	110.837	C1	C12	H15	111.454
C1	C12	H18	110.497	H2	C10	H3	105.904
H2	C10	N4	107.738	H3	C10	N4	107.738
H5	N4	H6	104.932	H5	N4	C10	109.433
H6	N4	C10	109.433	N7	C1	C10	110.957
N7	C1	C11	107.346	N7	C1	C12	107.346
H8	N7	H9	104.131	C10	C1	C11	110.382
C10	C1	C12	110.382	C11	C1	C12	110.342
H13	C11	H16	107.697	H13	C11	H17	107.863
H14	C12	H15	107.697	H14	C12	H18	107.863
H15	C12	H18	108.362	H16	C11	H17	108.362

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.289
2	H	0.010
3	H	0.010
4	N	-0.160
5	H	0.075
6	H	0.075
7	N	-0.118
8	H	0.069
9	H	0.069
10	C	0.064
11	C	0.039
12	C	0.039
13	H	0.015
14	H	0.015
15	H	0.011
16	H	0.011
17	H	0.033
18	H	0.033

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

	x	y	z	Total
	-0.054	-0.240	0.000	0.246
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.174	2.321	0.000
y	2.321	-36.667	0.000
z	0.000	0.000	-37.837

Traceless
	x	y	z
x	-10.923	2.321	0.000
y	2.321	6.339	0.000
z	0.000	0.000	4.584

Polar
3z²-r²	9.168
x²-y²	-11.508
xy	2.321
xz	0.000
yz	0.000

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

	x	y	z
x	9.160	-0.145	0.000
y	-0.145	9.608	0.000
z	0.000	0.000	9.477

<r²> (average value of r²) Å²

<r²>	184.896
(<r²>)^1/2	13.598

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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