CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G*

	hartrees
Energy at 0K	-269.077257
Energy at 298.15K	-269.092022
Nuclear repulsion energy	269.243128

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 mPW1PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3346	0.23
2	A	3488	3308	2.33
3	A	3170	3006	38.13
4	A	3142	2980	50.50
5	A	3070	2912	1.49
6	A	3045	2887	48.31
7	A	1709	1621	18.76
8	A	1704	1616	33.02
9	A	1541	1462	10.44
10	A	1535	1455	5.80
11	A	1505	1427	0.71
12	A	1444	1370	12.73
13	A	1394	1322	6.75
14	A	1289	1222	8.52
15	A	1247	1183	28.63
16	A	1140	1081	11.57
17	A	1038	984	0.70
18	A	949	900	105.29
19	A	916	868	171.09
20	A	884	838	161.62
21	A	746	707	14.20
22	A	514	488	13.19
23	A	424	402	11.59
24	A	360	342	0.11
25	A	268	254	0.89
26	A	256	243	5.48
27	A	3622	3434	0.05
28	A	3580	3395	0.79
29	A	3166	3002	0.77
30	A	3140	2977	14.80
31	A	3091	2931	41.52
32	A	3065	2907	40.40
33	A	1524	1445	0.67
34	A	1514	1436	0.14
35	A	1440	1366	6.76
36	A	1418	1345	8.32
37	A	1369	1299	0.01
38	A	1202	1140	0.34
39	A	1078	1022	1.25
40	A	1012	960	0.76
41	A	958	908	0.42
42	A	868	823	0.23
43	A	456	432	1.33
44	A	355	337	27.27
45	A	320	303	0.13
46	A	295	280	78.29
47	A	223	212	0.38
48	A	122	116	1.46

Unscaled Zero Point Vibrational Energy (zpe) 37060.6 cm^-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 35144.6 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 mPW1PW91/6-31G*

A	B	C
0.14783	0.08568	0.08498

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

Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.435	0.000
H2	1.479	-0.866	0.878
H3	1.479	-0.866	-0.878
N4	0.118	-2.154	0.000
H5	-0.482	-2.232	0.815
H6	-0.482	-2.232	-0.815
N7	0.892	1.600	0.000
H8	1.504	1.556	-0.812
H9	1.504	1.556	0.812
C10	0.819	-0.881	0.000
C11	-0.870	0.526	-1.252
C12	-0.870	0.526	1.252
H13	-0.257	0.475	-2.160
H14	-0.257	0.475	2.160
H15	-1.599	-0.289	1.292
H16	-1.599	-0.289	-1.292
H17	-1.414	1.474	-1.265
H18	-1.414	1.474	1.265

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1566	2.1566	2.5915	2.8298	2.8298	1.4673	2.0441	2.0441	1.5493	1.5273	1.5273	2.1757	2.1757	2.1798	2.1798	2.1631	2.1631
H2	2.1566		1.7555	2.0695	2.3908	2.9288	2.6827	2.9533	2.4229	1.0987	3.4632	2.7565	3.7474	2.5414	3.1596	3.8106	4.2939	3.7412
H3	2.1566	1.7555		2.0695	2.9288	2.3908	2.6827	2.4229	2.9533	1.0987	2.7565	3.4632	2.5414	3.7474	3.8106	3.1596	3.7412	4.2939
N4	2.5915	2.0695	2.0695		1.0149	1.0149	3.8329	4.0427	4.0427	1.4537	3.1189	3.1189	3.4230	3.4230	2.8457	2.8457	4.1364	4.1364
H5	2.8298	2.3908	2.9288	1.0149		1.6302	4.1515	4.5759	4.2768	2.0451	3.4686	2.8195	4.0284	3.0308	2.2919	3.0768	4.3510	3.8480
H6	2.8298	2.9288	2.3908	1.0149	1.6302		4.1515	4.2768	4.5759	2.0451	2.8195	3.4686	3.0308	4.0284	3.0768	2.2919	3.8480	4.3510
N7	1.4673	2.6827	2.6827	3.8329	4.1515	4.1515		1.0181	1.0181	2.4815	2.4133	2.4133	2.6931	2.6931	3.3827	3.3827	2.6325	2.6325
H8	2.0441	2.9533	2.4229	4.0427	4.5759	4.2768	1.0181		1.6243	2.6579	2.6248	3.3101	2.4675	3.6202	4.1788	3.6419	2.9537	3.5824
H9	2.0441	2.4229	2.9533	4.0427	4.2768	4.5759	1.0181	1.6243		2.6579	3.3101	2.6248	3.6202	2.4675	3.6419	4.1788	3.5824	2.9537
C10	1.5493	1.0987	1.0987	1.4537	2.0451	2.0451	2.4815	2.6579	2.6579		2.5295	2.5295	2.7678	2.7678	2.8049	2.8049	3.4826	3.4826
C11	1.5273	3.4632	2.7565	3.1189	3.4686	2.8195	2.4133	2.6248	3.3101	2.5295		2.5038	1.0967	3.4669	2.7694	1.0944	1.0929	2.7438
C12	1.5273	2.7565	3.4632	3.1189	2.8195	3.4686	2.4133	3.3101	2.6248	2.5295	2.5038		3.4669	1.0967	1.0944	2.7694	2.7438	1.0929
H13	2.1757	3.7474	2.5414	3.4230	4.0284	3.0308	2.6931	2.4675	3.6202	2.7678	1.0967	3.4669		4.3201	3.7819	1.7709	1.7712	3.7505
H14	2.1757	2.5414	3.7474	3.4230	3.0308	4.0284	2.6931	3.6202	2.4675	2.7678	3.4669	1.0967	4.3201		1.7709	3.7819	3.7505	1.7712
H15	2.1798	3.1596	3.8106	2.8457	2.2919	3.0768	3.3827	4.1788	3.6419	2.8049	2.7694	1.0944	3.7819	1.7709		2.5848	3.1117	1.7730
H16	2.1798	3.8106	3.1596	2.8457	3.0768	2.2919	3.3827	3.6419	4.1788	2.8049	1.0944	2.7694	1.7709	3.7819	2.5848		1.7730	3.1117
H17	2.1631	4.2939	3.7412	4.1364	4.3510	3.8480	2.6325	2.9537	3.5824	3.4826	1.0929	2.7438	1.7712	3.7505	3.1117	1.7730		2.5297
H18	2.1631	3.7412	4.2939	4.1364	3.8480	4.3510	2.6325	3.5824	2.9537	3.4826	2.7438	1.0929	3.7505	1.7712	1.7730	3.1117	2.5297

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	109.333	C1	N7	H9	109.333
C1	C10	H2	107.856	C1	C10	H3	107.856
C1	C10	N4	119.270	C1	C11	H13	110.964
C1	C11	H16	111.425	C1	C11	H17	110.183
C1	C12	H14	110.964	C1	C12	H15	111.425
C1	C12	H18	110.183	H2	C10	H3	106.058
H2	C10	N4	107.542	H3	C10	N4	107.542
H5	N4	H6	106.856	H5	N4	C10	110.621
H6	N4	C10	110.621	N7	C1	C10	110.669
N7	C1	C11	107.375	N7	C1	C12	107.375
H8	N7	H9	105.831	C10	C1	C11	110.606
C10	C1	C12	110.606	C11	C1	C12	110.107
H13	C11	H16	107.851	H13	C11	H17	107.986
H14	C12	H15	107.851	H14	C12	H18	107.986
H15	C12	H18	108.312	H16	C11	H17	108.312

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.115
2	H	0.156
3	H	0.156
4	N	-0.748
5	H	0.319
6	H	0.319
7	N	-0.734
8	H	0.310
9	H	0.310
10	C	-0.196
11	C	-0.508
12	C	-0.508
13	H	0.160
14	H	0.160
15	H	0.155
16	H	0.155
17	H	0.189
18	H	0.189

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

	x	y	z	Total
	-0.285	-0.055	0.000	0.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.741	4.565	0.000
y	4.565	-47.956	0.000
z	0.000	0.000	-36.764

Traceless
	x	y	z
x	5.619	4.565	0.000
y	4.565	-11.203	0.000
z	0.000	0.000	5.584

Polar
3z²-r²	11.168
x²-y²	11.215
xy	4.565
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	182.312
(<r²>)^1/2	13.502

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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