CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-269.101953
Energy at 298.15K	-269.116663
HF Energy	-269.101953
Nuclear repulsion energy	268.777660

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3404	0.25
2	A'	3537	3369	1.26
3	A'	3157	3008	41.54
4	A'	3131	2982	52.17
5	A'	3057	2912	2.84
6	A'	3036	2892	49.92
7	A'	1676	1597	31.73
8	A'	1670	1591	38.85
9	A'	1518	1446	11.72
10	A'	1513	1441	10.20
11	A'	1483	1413	1.01
12	A'	1431	1363	16.67
13	A'	1384	1319	4.02
14	A'	1273	1213	9.62
15	A'	1240	1181	21.35
16	A'	1133	1080	26.30
17	A'	1025	976	0.77
18	A'	937	893	11.49
19	A'	853	813	241.83
20	A'	829	790	139.96
21	A'	735	700	37.53
22	A'	519	494	15.33
23	A'	436	416	12.50
24	A'	371	354	0.05
25	A'	268	255	5.90
26	A'	253	241	0.68
27	A"	3671	3497	2.96
28	A"	3633	3460	0.20
29	A"	3154	3004	0.98
30	A"	3128	2980	17.41
31	A"	3086	2940	38.90
32	A"	3051	2907	50.72
33	A"	1502	1431	1.36
34	A"	1490	1419	0.02
35	A"	1424	1357	10.70
36	A"	1402	1335	8.66
37	A"	1348	1284	0.09
38	A"	1183	1127	0.21
39	A"	1065	1015	0.98
40	A"	1003	955	0.54
41	A"	954	909	0.31
42	A"	864	823	0.02
43	A"	461	440	2.19
44	A"	357	340	13.04
45	A"	302	287	1.34
46	A"	276	262	87.14
47	A"	212	202	0.30
48	A"	101	97	2.64

Unscaled Zero Point Vibrational Energy (zpe) 36853.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 35106.5 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 wB97X-D/cc-pVDZ

A	B	C
0.14720	0.08541	0.08470

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.374	0.218	0.000
H2	1.507	0.822	0.879
H3	1.507	0.822	-0.879
N4	1.917	-1.008	0.000
H5	1.701	-1.568	0.819
H6	1.701	-1.568	-0.819
N7	-0.907	1.592	0.000
H8	-0.576	2.104	-0.816
H9	-0.576	2.104	0.816
C10	1.180	0.250	0.000
C11	-0.907	-0.476	-1.257
C12	-0.907	-0.476	1.257
H13	-0.534	0.015	-2.164
H14	-0.534	0.015	2.164
H15	-0.606	-1.528	1.295
H16	-0.606	-1.528	-1.295
H17	-2.000	-0.434	-1.274
H18	-2.000	-0.434	1.274

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1622	2.1622	2.5987	2.8570	2.8570	1.4736	2.0642	2.0642	1.5536	1.5320	1.5320	2.1795	2.1795	2.1865	2.1865	2.1659	2.1659
H2	2.1622		1.7576	2.0713	2.3981	2.9374	2.6824	2.9756	2.4468	1.0985	3.4752	2.7675	3.7522	2.5440	3.1880	3.8360	4.3021	3.7458
H3	2.1622	1.7576		2.0713	2.9374	2.3981	2.6824	2.4468	2.9756	1.0985	2.7675	3.4752	2.5440	3.7522	3.8360	3.1880	3.7458	4.3021
N4	2.5987	2.0713	2.0713		1.0148	1.0148	3.8392	4.0702	4.0702	1.4588	3.1370	3.1370	3.4263	3.4263	2.8835	2.8835	4.1586	4.1586
H5	2.8570	2.3981	2.9374	1.0148		1.6373	4.1777	4.6186	4.3198	2.0605	3.5070	2.8606	4.0490	3.0509	2.3557	3.1288	4.3993	3.8965
H6	2.8570	2.9374	2.3981	1.0148	1.6373		4.1777	4.3198	4.6186	2.0605	2.8606	3.5070	3.0509	4.0490	3.1288	2.3557	3.8965	4.3993
N7	1.4736	2.6824	2.6824	3.8392	4.1777	4.1777		1.0182	1.0182	2.4810	2.4203	2.4203	2.7037	2.7037	3.3915	3.3915	2.6306	2.6306
H8	2.0642	2.9756	2.4468	4.0702	4.6186	4.3198	1.0182		1.6312	2.6801	2.6385	3.3260	2.4868	3.6393	4.2006	3.6635	2.9455	3.5821
H9	2.0642	2.4468	2.9756	4.0702	4.3198	4.6186	1.0182	1.6312		2.6801	3.3260	2.6385	3.6393	2.4868	3.6635	4.2006	3.5821	2.9455
C10	1.5536	1.0985	1.0985	1.4588	2.0605	2.0605	2.4810	2.6801	2.6801		2.5421	2.5421	2.7705	2.7705	2.8334	2.8334	3.4924	3.4924
C11	1.5320	3.4752	2.7675	3.1370	3.5070	2.8606	2.4203	2.6385	3.3260	2.5421		2.5137	1.0969	3.4760	2.7762	1.0946	1.0932	2.7565
C12	1.5320	2.7675	3.4752	3.1370	2.8606	3.5070	2.4203	3.3260	2.6385	2.5421	2.5137		3.4760	1.0969	1.0946	2.7762	2.7565	1.0932
H13	2.1795	3.7522	2.5440	3.4263	4.0490	3.0509	2.7037	2.4868	3.6393	2.7705	1.0969	3.4760		4.3280	3.7879	1.7723	1.7722	3.7637
H14	2.1795	2.5440	3.7522	3.4263	3.0509	4.0490	2.7037	3.6393	2.4868	2.7705	3.4760	1.0969	4.3280		1.7723	3.7879	3.7637	1.7722
H15	2.1865	3.1880	3.8360	2.8835	2.3557	3.1288	3.3915	4.2006	3.6635	2.8334	2.7762	1.0946	3.7879	1.7723		2.5895	3.1202	1.7717
H16	2.1865	3.8360	3.1880	2.8835	3.1288	2.3557	3.3915	3.6635	4.2006	2.8334	1.0946	2.7762	1.7723	3.7879	2.5895		1.7717	3.1202
H17	2.1659	4.3021	3.7458	4.1586	4.3993	3.8965	2.6306	2.9455	3.5821	3.4924	1.0932	2.7565	1.7722	3.7637	3.1202	1.7717		2.5474
H18	2.1659	3.7458	4.3021	4.1586	3.8965	4.3993	2.6306	3.5821	2.9455	3.4924	2.7565	1.0932	3.7637	1.7722	1.7717	3.1202	2.5474

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	110.531	C1	N7	H9	110.531
C1	C10	H2	107.996	C1	C10	H3	107.996
C1	C10	N4	119.205	C1	C11	H13	110.920
C1	C11	H16	111.616	C1	C11	H17	110.060
C1	C12	H14	110.920	C1	C12	H15	111.616
C1	C12	H18	110.060	H2	C10	H3	106.261
H2	C10	N4	107.350	H3	C10	N4	107.350
H5	N4	H6	107.544	H5	N4	C10	111.555
H6	N4	C10	111.555	N7	C1	C10	110.051
N7	C1	C11	107.257	N7	C1	C12	107.257
H8	N7	H9	106.451	C10	C1	C11	110.946
C10	C1	C12	110.946	C11	C1	C12	110.247
H13	C11	H16	107.937	H13	C11	H17	108.031
H14	C12	H15	107.937	H14	C12	H18	108.031
H15	C12	H18	108.155	H16	C11	H17	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	H	0.144
3	H	0.144
4	N	-0.650
5	H	0.297
6	H	0.297
7	N	-0.590
8	H	0.294
9	H	0.294
10	C	-0.144
11	C	-0.475
12	C	-0.475
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.150
17	H	0.178
18	H	0.178

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

	x	y	z	Total
	-0.120	-0.325	0.000	0.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.644	2.917	0.000
y	2.917	-36.876	0.000
z	0.000	0.000	-37.388

Traceless
	x	y	z
x	-13.511	2.917	0.000
y	2.917	7.140	0.000
z	0.000	0.000	6.372

Polar
3z²-r²	12.744
x²-y²	-13.767
xy	2.917
xz	0.000
yz	0.000

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

	x	y	z
x	10.073	-0.329	0.000
y	-0.329	9.800	0.000
z	0.000	0.000	9.539

<r²> (average value of r²) Å²

<r²>	183.753
(<r²>)^1/2	13.556

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

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