CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-269.253085
Energy at 298.15K	-269.267734
HF Energy	-269.253085
Nuclear repulsion energy	268.309306

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3386	0.39
2	A	3468	3348	1.37
3	A	3112	3004	42.67
4	A	3088	2981	54.12
5	A	3029	2924	0.07
6	A	3009	2905	44.44
7	A	1669	1611	24.53
8	A	1657	1600	31.99
9	A	1512	1459	9.22
10	A	1506	1454	8.26
11	A	1478	1427	1.11
12	A	1424	1375	12.14
13	A	1378	1330	4.40
14	A	1250	1207	8.97
15	A	1217	1175	19.66
16	A	1090	1053	18.22
17	A	1010	975	0.45
18	A	911	879	29.29
19	A	851	822	195.62
20	A	819	790	173.98
21	A	722	697	26.86
22	A	513	495	13.81
23	A	424	410	10.46
24	A	360	347	0.09
25	A	259	250	4.25
26	A	254	245	1.52
27	A	3592	3468	0.71
28	A	3550	3427	0.09
29	A	3107	2999	0.51
30	A	3085	2978	13.38
31	A	3047	2942	41.50
32	A	3023	2918	43.31
33	A	1498	1446	0.97
34	A	1486	1435	0.06
35	A	1412	1363	5.65
36	A	1399	1350	8.45
37	A	1344	1297	0.71
38	A	1183	1142	0.25
39	A	1053	1017	1.22
40	A	1004	969	0.73
41	A	944	911	0.08
42	A	857	828	0.08
43	A	452	436	2.35
44	A	351	339	13.67
45	A	296	286	2.74
46	A	268	258	74.03
47	A	218	211	0.23
48	A	119	115	1.60

Unscaled Zero Point Vibrational Energy (zpe) 36400.6 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 35141.2 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/TZVP

A	B	C
0.14677	0.08486	0.08413

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.376	0.222	0.000
H2	1.496	0.819	0.891
H3	1.496	0.819	-0.891
N4	1.945	-1.002	0.000
H5	1.705	-1.547	0.819
H6	1.705	-1.547	-0.819
N7	-0.916	1.593	0.000
H8	-0.564	2.086	-0.823
H9	-0.564	2.086	0.823
C10	1.182	0.265	0.000
C11	-0.916	-0.488	-1.254
C12	-0.916	-0.488	1.254
H13	-0.574	0.027	-2.156
H14	-0.574	0.027	2.156
H15	-0.580	-1.516	1.305
H16	-0.580	-1.516	-1.305
H17	-2.006	-0.472	-1.242
H18	-2.006	-0.472	1.242

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1575	2.1575	2.6241	2.8513	2.8513	1.4735	2.0461	2.0461	1.5593	1.5387	1.5387	2.1736	2.1736	2.1823	2.1823	2.1633	2.1633
H2	2.1575		1.7812	2.0760	2.3762	2.9266	2.6848	2.9635	2.4190	1.0947	3.4820	2.7669	3.7669	2.5514	3.1512	3.8180	4.2987	3.7490
H3	2.1575	1.7812		2.0760	2.9266	2.3762	2.6848	2.4190	2.9635	1.0947	2.7669	3.4820	2.5514	3.7669	3.8180	3.1512	3.7490	4.2987
N4	2.6241	2.0760	2.0760		1.0132	1.0132	3.8622	4.0625	4.0625	1.4785	3.1660	3.1660	3.4714	3.4714	2.8881	2.8881	4.1759	4.1759
H5	2.8513	2.3762	2.9266	1.0132		1.6386	4.1709	4.5868	4.2828	2.0559	3.5056	2.8598	4.0645	3.0749	2.3354	3.1192	4.3790	3.8866
H6	2.8513	2.9266	2.3762	1.0132	1.6386		4.1709	4.2828	4.5868	2.0559	2.8598	3.5056	3.0749	4.0645	3.1192	2.3354	3.8866	4.3790
N7	1.4735	2.6848	2.6848	3.8622	4.1709	4.1709		1.0215	1.0215	2.4832	2.4294	2.4294	2.6863	2.6863	3.3881	3.3881	2.6447	2.6447
H8	2.0461	2.9635	2.4190	4.0625	4.5868	4.2828	1.0215		1.6453	2.6536	2.6329	3.3257	2.4524	3.6206	4.1829	3.6337	2.9661	3.5894
H9	2.0461	2.4190	2.9635	4.0625	4.2828	4.5868	1.0215	1.6453		2.6536	3.3257	2.6329	3.6206	2.4524	3.6337	4.1829	3.5894	2.9661
C10	1.5593	1.0947	1.0947	1.4785	2.0559	2.0559	2.4832	2.6536	2.6536		2.5578	2.5578	2.7906	2.7906	2.8244	2.8244	3.5005	3.5005
C11	1.5387	3.4820	2.7669	3.1660	3.5056	2.8598	2.4294	2.6329	3.3257	2.5578		2.5088	1.0932	3.4659	2.7783	1.0830	1.0907	2.7241
C12	1.5387	2.7669	3.4820	3.1660	2.8598	3.5056	2.4294	3.3257	2.6329	2.5578	2.5088		3.4659	1.0932	1.0830	2.7783	2.7241	1.0907
H13	2.1736	3.7669	2.5514	3.4714	4.0645	3.0749	2.6863	2.4524	3.6206	2.7906	1.0932	3.4659		4.3118	3.7891	1.7625	1.7714	3.7211
H14	2.1736	2.5514	3.7669	3.4714	3.0749	4.0645	2.6863	3.6206	2.4524	2.7906	3.4659	1.0932	4.3118		1.7625	3.7891	3.7211	1.7714
H15	2.1823	3.1512	3.8180	2.8881	2.3354	3.1192	3.3881	4.1829	3.6337	2.8244	2.7783	1.0830	3.7891	1.7625		2.6093	3.1000	1.7691
H16	2.1823	3.8180	3.1512	2.8881	3.1192	2.3354	3.3881	3.6337	4.1829	2.8244	1.0830	2.7783	1.7625	3.7891	2.6093		1.7691	3.1000
H17	2.1633	4.2987	3.7490	4.1759	4.3790	3.8866	2.6447	2.9661	3.5894	3.5005	1.0907	2.7241	1.7714	3.7211	3.1000	1.7691		2.4836
H18	2.1633	3.7490	4.2987	4.1759	3.8866	4.3790	2.6447	3.5894	2.9661	3.5005	2.7241	1.0907	3.7211	1.7714	1.7691	3.1000	2.4836

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	108.834	C1	N7	H9	108.834
C1	C10	H2	107.470	C1	C10	H3	107.470
C1	C10	N4	119.472	C1	C11	H13	110.202
C1	C11	H16	111.504	C1	C11	H17	109.541
C1	C12	H14	110.202	C1	C12	H15	111.504
C1	C12	H18	109.541	H2	C10	H3	108.887
H2	C10	N4	106.612	H3	C10	N4	106.612
H5	N4	H6	107.922	H5	N4	C10	109.790
H6	N4	C10	109.790	N7	C1	C10	109.887
N7	C1	C11	107.492	N7	C1	C12	107.492
H8	N7	H9	107.285	C10	C1	C11	111.301
C10	C1	C12	111.301	C11	C1	C12	109.220
H13	C11	H16	108.166	H13	C11	H17	108.409
H14	C12	H15	108.166	H14	C12	H18	108.409
H15	C12	H18	108.950	H16	C11	H17	108.950

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.063
2	H	0.118
3	H	0.118
4	N	-0.390
5	H	0.193
6	H	0.193
7	N	-0.388
8	H	0.189
9	H	0.189
10	C	-0.216
11	C	-0.390
12	C	-0.390
13	H	0.112
14	H	0.112
15	H	0.104
16	H	0.104
17	H	0.138
18	H	0.138

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

	x	y	z	Total
	-0.065	-0.315	0.000	0.322
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.142	2.542	0.000
y	2.542	-37.137	0.000
z	0.000	0.000	-37.890

Traceless
	x	y	z
x	-12.628	2.542	0.000
y	2.542	6.879	0.000
z	0.000	0.000	5.750

Polar
3z²-r²	11.499
x²-y²	-13.005
xy	2.542
xz	0.000
yz	0.000

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

	x	y	z
x	9.784	-0.265	0.000
y	-0.265	9.909	0.000
z	0.000	0.000	9.739

<r²> (average value of r²) Å²

<r²>	184.627
(<r²>)^1/2	13.588

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

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