CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-49.565319
Energy at 298.15K	-49.579601
Nuclear repulsion energy	153.066385

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3429	1.41
2	A	3457	3368	6.02
3	A	3093	3014	72.08
4	A	3062	2984	84.45
5	A	2982	2906	1.66
6	A	2970	2895	64.11
7	A	1691	1648	50.00
8	A	1689	1646	20.85
9	A	1527	1488	11.49
10	A	1523	1484	7.91
11	A	1492	1454	0.86
12	A	1427	1390	13.12
13	A	1375	1340	2.99
14	A	1251	1219	15.93
15	A	1223	1192	16.61
16	A	1095	1067	36.01
17	A	1002	976	1.91
18	A	908	885	4.94
19	A	736	718	7.43
20	A	657	641	286.54
21	A	553	539	167.07
22	A	479	467	166.13
23	A	410	400	35.39
24	A	351	342	1.07
25	A	252	245	3.05
26	A	238	232	3.26
27	A	3651	3558	0.01
28	A	3584	3492	1.61
29	A	3086	3007	1.04
30	A	3058	2980	27.04
31	A	3027	2950	50.83
32	A	2974	2898	71.08
33	A	1511	1473	1.27
34	A	1506	1467	0.06
35	A	1411	1375	18.94
36	A	1388	1353	0.02
37	A	1327	1293	1.56
38	A	1157	1127	0.16
39	A	1035	1009	1.32
40	A	1003	978	0.34
41	A	949	924	0.08
42	A	848	826	0.84
43	A	441	429	1.70
44	A	337	328	7.45
45	A	280	273	10.59
46	A	236	230	77.59
47	A	203	198	0.10
48	A	116	113	0.53

Unscaled Zero Point Vibrational Energy (zpe) 36042.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35123.6 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 B3LYP/CEP-121G

A	B	C
0.14340	0.08256	0.08170

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.448	0.000
H2	1.490	-0.883	0.882
H3	1.490	-0.883	-0.882
N4	0.098	-2.178	0.000
H5	-0.411	-2.405	0.847
H6	-0.411	-2.405	-0.847
N7	0.928	1.619	0.000
H8	1.497	1.697	-0.842
H9	1.497	1.697	0.842
C10	0.831	-0.897	0.000
C11	-0.879	0.544	-1.274
C12	-0.879	0.544	1.274
H13	-0.257	0.510	-2.183
H14	-0.257	0.510	2.183
H15	-1.596	-0.286	1.323
H16	-1.596	-0.286	-1.323
H17	-1.435	1.488	-1.278
H18	-1.435	1.488	1.278

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1838	2.1838	2.6271	3.0040	3.0040	1.4945	2.1241	2.1241	1.5811	1.5510	1.5510	2.1984	2.1984	2.1988	2.1988	2.1854	2.1854
H2	2.1838		1.7649	2.0966	2.4362	2.9877	2.7115	3.1031	2.5799	1.1015	3.5070	2.7930	3.7928	2.5849	3.1738	3.8396	4.3413	3.7864
H3	2.1838	1.7649		2.0966	2.9877	2.4362	2.7115	2.5799	3.1031	1.1015	2.7930	3.5070	2.5849	3.7928	3.8396	3.1738	3.7864	4.3413
N4	2.6271	2.0966	2.0966		1.0143	1.0143	3.8864	4.2049	4.2049	1.4756	3.1598	3.1598	3.4804	3.4804	2.8627	2.8627	4.1740	4.1740
H5	3.0040	2.4362	2.9877	1.0143		1.6949	4.3248	4.8294	4.5241	2.1295	3.6629	3.0161	4.2074	3.2101	2.4735	3.2562	4.5523	4.0487
H6	3.0040	2.9877	2.4362	1.0143	1.6949		4.3248	4.5241	4.8294	2.1295	3.0161	3.6629	3.2101	4.2074	3.2562	2.4735	4.0487	4.5523
N7	1.4945	2.7115	2.7115	3.8864	4.3248	4.3248		1.0195	1.0195	2.5182	2.4586	2.4586	2.7197	2.7197	3.4277	3.4277	2.6899	2.6899
H8	2.1241	3.1031	2.5799	4.2049	4.8294	4.5241	1.0195		1.6849	2.8078	2.6759	3.3845	2.5060	3.6925	4.2646	3.7052	2.9718	3.6246
H9	2.1241	2.5799	3.1031	4.2049	4.5241	4.8294	1.0195	1.6849		2.8078	3.3845	2.6759	3.6925	2.5060	3.7052	4.2646	3.6246	2.9718
C10	1.5811	1.1015	1.1015	1.4756	2.1295	2.1295	2.5182	2.8078	2.8078		2.5740	2.5740	2.8157	2.8157	2.8308	2.8308	3.5301	3.5301
C11	1.5510	3.5070	2.7930	3.1598	3.6629	3.0161	2.4586	2.6759	3.3845	2.5740		2.5490	1.1011	3.5127	2.8195	1.0979	1.0962	2.7777
C12	1.5510	2.7930	3.5070	3.1598	3.0161	3.6629	2.4586	3.3845	2.6759	2.5740	2.5490		3.5127	1.1011	1.0979	2.8195	2.7777	1.0962
H13	2.1984	3.7928	2.5849	3.4804	4.2074	3.2101	2.7197	2.5060	3.6925	2.8157	1.1011	3.5127		4.3650	3.8360	1.7793	1.7789	3.7841
H14	2.1984	2.5849	3.7928	3.4804	3.2101	4.2074	2.7197	3.6925	2.5060	2.8157	3.5127	1.1011	4.3650		1.7793	3.8360	3.7841	1.7789
H15	2.1988	3.1738	3.8396	2.8627	2.4735	3.2562	3.4277	4.2646	3.7052	2.8308	2.8195	1.0979	3.8360	1.7793		2.6459	3.1525	1.7823
H16	2.1988	3.8396	3.1738	2.8627	3.2562	2.4735	3.4277	3.7052	4.2646	2.8308	1.0979	2.8195	1.7793	3.8360	2.6459		1.7823	3.1525
H17	2.1854	4.3413	3.7864	4.1740	4.5523	4.0487	2.6899	2.9718	3.6246	3.5301	1.0962	2.7777	1.7789	3.7841	3.1525	1.7823		2.5556
H18	2.1854	3.7864	4.3413	4.1740	4.0487	4.5523	2.6899	3.6246	2.9718	3.5301	2.7777	1.0962	3.7841	1.7789	1.7823	3.1525	2.5556

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	113.987	C1	N7	H9	113.987
C1	C10	H2	107.643	C1	C10	H3	107.643
C1	C10	N4	118.470	C1	C11	H13	110.835
C1	C11	H16	111.053	C1	C11	H17	110.100
C1	C12	H14	110.835	C1	C12	H15	111.053
C1	C12	H18	110.100	H2	C10	H3	106.475
H2	C10	N4	108.010	H3	C10	N4	108.010
H5	N4	H6	113.340	H5	N4	C10	116.352
H6	N4	C10	116.352	N7	C1	C10	109.893
N7	C1	C11	107.645	N7	C1	C12	107.645
H8	N7	H9	111.441	C10	C1	C11	110.529
C10	C1	C12	110.529	C11	C1	C12	110.511
H13	C11	H16	108.018	H13	C11	H17	108.105
H14	C12	H15	108.018	H14	C12	H18	108.105
H15	C12	H18	108.639	H16	C11	H17	108.639

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.378
2	H	0.122
3	H	0.122
4	N	-0.547
5	H	0.266
6	H	0.266
7	N	-0.602
8	H	0.255
9	H	0.255
10	C	-0.279
11	C	-0.539
12	C	-0.539
13	H	0.130
14	H	0.130
15	H	0.127
16	H	0.127
17	H	0.163
18	H	0.163

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

	x	y	z	Total
	-0.212	-0.297	0.000	0.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.502	5.285	0.000
y	5.285	-47.178	0.000
z	0.000	0.000	-37.390

Traceless
	x	y	z
x	3.782	5.285	0.000
y	5.285	-9.232	0.000
z	0.000	0.000	5.450

Polar
3z²-r²	10.899
x²-y²	8.676
xy	5.285
xz	0.000
yz	0.000

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

	x	y	z
x	9.286	0.274	0.000
y	0.274	9.536	0.000
z	0.000	0.000	9.568

<r²> (average value of r²) Å²

<r²>	158.430
(<r²>)^1/2	12.587

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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