CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-269.098972
Energy at 298.15K	-269.113709
Nuclear repulsion energy	269.116780

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3515	3368	0.17
2	A	3481	3336	2.05
3	A	3159	3028	35.29
4	A	3135	3004	42.92
5	A	3055	2928	2.71
6	A	3027	2901	48.68
7	A	1656	1587	13.21
8	A	1647	1578	26.26
9	A	1484	1422	8.71
10	A	1477	1416	6.43
11	A	1453	1392	0.96
12	A	1400	1341	11.73
13	A	1360	1304	5.97
14	A	1270	1217	8.56
15	A	1229	1178	28.00
16	A	1136	1089	17.12
17	A	1022	979	0.66
18	A	944	904	97.06
19	A	910	872	131.03
20	A	879	843	135.62
21	A	746	715	11.97
22	A	510	489	9.87
23	A	424	406	9.45
24	A	357	342	0.06
25	A	264	253	2.37
26	A	250	239	3.15
27	A	3599	3449	0.28
28	A	3563	3415	0.30
29	A	3155	3024	0.51
30	A	3133	3002	14.33
31	A	3075	2947	38.87
32	A	3050	2923	39.40
33	A	1467	1406	0.19
34	A	1456	1396	0.04
35	A	1411	1352	3.75
36	A	1382	1325	9.81
37	A	1339	1283	0.37
38	A	1184	1134	0.34
39	A	1067	1022	1.25
40	A	988	947	0.59
41	A	939	900	0.60
42	A	860	824	0.35
43	A	454	435	1.52
44	A	353	339	20.33
45	A	311	298	0.04
46	A	288	276	62.40
47	A	215	206	0.06
48	A	121	116	1.50

Unscaled Zero Point Vibrational Energy (zpe) 36599.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 35073.7 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/cc-pVDZ

A	B	C
0.14766	0.08576	0.08506

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.435	0.000
H2	1.485	-0.860	0.881
H3	1.485	-0.860	-0.881
N4	0.119	-2.153	0.000
H5	-0.493	-2.217	0.812
H6	-0.493	-2.217	-0.812
N7	0.890	1.601	0.000
H8	1.510	1.545	-0.810
H9	1.510	1.545	0.810
C10	0.818	-0.880	0.000
C11	-0.870	0.525	-1.252
C12	-0.870	0.525	1.252
H13	-0.252	0.482	-2.163
H14	-0.252	0.482	2.163
H15	-1.595	-0.300	1.300
H16	-1.595	-0.300	-1.300
H17	-1.424	1.473	-1.264
H18	-1.424	1.473	1.264

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1579	2.1579	2.5914	2.8175	2.8175	1.4667	2.0416	2.0416	1.5489	1.5270	1.5270	2.1786	2.1786	2.1852	2.1852	2.1687	2.1687
H2	2.1579		1.7614	2.0769	2.3996	2.9359	2.6799	2.9394	2.4055	1.1046	3.4652	2.7563	3.7530	2.5422	3.1582	3.8147	4.3014	3.7482
H3	2.1579	1.7614		2.0769	2.9359	2.3996	2.6799	2.4055	2.9394	1.1046	2.7563	3.4652	2.5422	3.7530	3.8147	3.1582	3.7482	4.3014
N4	2.5914	2.0769	2.0769		1.0190	1.0190	3.8325	4.0332	4.0332	1.4526	3.1174	3.1174	3.4303	3.4303	2.8394	2.8394	4.1388	4.1388
H5	2.8175	2.3996	2.9359	1.0190		1.6243	4.1413	4.5604	4.2622	2.0413	3.4528	2.8026	4.0252	3.0288	2.2645	3.0577	4.3354	3.8327
H6	2.8175	2.9359	2.3996	1.0190	1.6243		4.1413	4.2622	4.5604	2.0413	2.8026	3.4528	3.0288	4.0252	3.0577	2.2645	3.8327	4.3354
N7	1.4667	2.6799	2.6799	3.8325	4.1413	4.1413		1.0215	1.0215	2.4817	2.4132	2.4132	2.6900	2.6900	3.3885	3.3885	2.6405	2.6405
H8	2.0416	2.9394	2.4055	4.0332	4.5604	4.2622	1.0215		1.6198	2.6484	2.6270	3.3101	2.4631	3.6160	4.1833	3.6455	2.9706	3.5943
H9	2.0416	2.4055	2.9394	4.0332	4.2622	4.5604	1.0215	1.6198		2.6484	3.3101	2.6270	3.6160	2.4631	3.6455	4.1833	3.5943	2.9706
C10	1.5489	1.1046	1.1046	1.4526	2.0413	2.0413	2.4817	2.6484	2.6484		2.5278	2.5278	2.7718	2.7718	2.8018	2.8018	3.4875	3.4875
C11	1.5270	3.4652	2.7563	3.1174	3.4528	2.8026	2.4132	2.6270	3.3101	2.5278		2.5039	1.1019	3.4711	2.7780	1.0998	1.0985	2.7453
C12	1.5270	2.7563	3.4652	3.1174	2.8026	3.4528	2.4132	3.3101	2.6270	2.5278	2.5039		3.4711	1.1019	1.0998	2.7780	2.7453	1.0985
H13	2.1786	3.7530	2.5422	3.4303	4.0252	3.0288	2.6900	2.4631	3.6160	2.7718	1.1019	3.4711		4.3270	3.7960	1.7787	1.7788	3.7553
H14	2.1786	2.5422	3.7530	3.4303	3.0288	4.0252	2.6900	3.6160	2.4631	2.7718	3.4711	1.1019	4.3270		1.7787	3.7960	3.7553	1.7788
H15	2.1852	3.1582	3.8147	2.8394	2.2645	3.0577	3.3885	4.1833	3.6455	2.8018	2.7780	1.0998	3.7960	1.7787		2.5990	3.1217	1.7818
H16	2.1852	3.8147	3.1582	2.8394	3.0577	2.2645	3.3885	3.6455	4.1833	2.8018	1.0998	2.7780	1.7787	3.7960	2.5990		1.7818	3.1217
H17	2.1687	4.3014	3.7482	4.1388	4.3354	3.8327	2.6405	2.9706	3.5943	3.4875	1.0985	2.7453	1.7788	3.7553	3.1217	1.7818		2.5280
H18	2.1687	3.7482	4.3014	4.1388	3.8327	4.3354	2.6405	3.5943	2.9706	3.4875	2.7453	1.0985	3.7553	1.7788	1.7818	3.1217	2.5280

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	108.959	C1	N7	H9	108.959
C1	C10	H2	107.642	C1	C10	H3	107.642
C1	C10	N4	119.351	C1	C11	H13	110.898
C1	C11	H16	111.545	C1	C11	H17	110.312
C1	C12	H14	110.898	C1	C12	H15	111.545
C1	C12	H18	110.312	H2	C10	H3	105.752
H2	C10	N4	107.841	H3	C10	N4	107.841
H5	N4	H6	105.694	H5	N4	C10	110.123
H6	N4	C10	110.123	N7	C1	C10	110.734
N7	C1	C11	107.409	N7	C1	C12	107.409
H8	N7	H9	104.906	C10	C1	C11	110.527
C10	C1	C12	110.527	C11	C1	C12	110.141
H13	C11	H16	107.778	H13	C11	H17	107.878
H14	C12	H15	107.778	H14	C12	H18	107.878
H15	C12	H18	108.299	H16	C11	H17	108.299

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	H	0.024
3	H	0.024
4	N	-0.207
5	H	0.086
6	H	0.086
7	N	-0.154
8	H	0.080
9	H	0.080
10	C	0.077
11	C	0.018
12	C	0.018
13	H	0.028
14	H	0.028
15	H	0.023
16	H	0.023
17	H	0.047
18	H	0.047

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

	x	y	z	Total
	-0.238	-0.065	0.000	0.247
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.214	4.195	0.000
y	4.195	-46.971	0.000
z	0.000	0.000	-37.281

Traceless
	x	y	z
x	4.912	4.195	0.000
y	4.195	-9.723	0.000
z	0.000	0.000	4.811

Polar
3z²-r²	9.623
x²-y²	9.757
xy	4.195
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>	182.239
(<r²>)^1/2	13.500

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

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVDZ

States and conformations

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