CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-268.985214
Energy at 298.15K	-268.999675
HF Energy	-268.985214
Nuclear repulsion energy	265.450418

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3340	3313	3.49
2	A'	3300	3273	9.20
3	A'	3050	3026	47.36
4	A'	3021	2997	61.97
5	A'	2965	2941	0.62
6	A'	2935	2912	48.75
7	A'	1656	1642	13.79
8	A'	1647	1634	20.73
9	A'	1500	1488	7.21
10	A'	1493	1481	4.14
11	A'	1461	1449	0.37
12	A'	1405	1393	7.06
13	A'	1349	1338	13.12
14	A'	1223	1213	8.26
15	A'	1180	1171	24.85
16	A'	1065	1057	6.52
17	A'	1000	992	14.29
18	A'	905	897	232.92
19	A'	868	861	10.84
20	A'	846	839	145.43
21	A'	701	695	6.92
22	A'	494	490	11.33
23	A'	409	405	9.09
24	A'	349	346	0.13
25	A'	250	248	5.11
26	A'	243	241	0.54
27	A"	3427	3399	2.25
28	A"	3385	3358	6.23
29	A"	3045	3020	0.88
30	A"	3018	2993	14.61
31	A"	2975	2951	51.21
32	A"	2958	2934	41.24
33	A"	1485	1473	0.25
34	A"	1475	1463	0.15
35	A"	1388	1376	3.26
36	A"	1379	1368	3.86
37	A"	1323	1312	0.87
38	A"	1167	1157	0.40
39	A"	1034	1026	1.40
40	A"	982	974	1.12
41	A"	921	913	0.08
42	A"	837	830	0.17
43	A"	440	436	0.99
44	A"	342	339	22.93
45	A"	310	307	0.01
46	A"	283	281	70.15
47	A"	204	202	0.32
48	A"	119	118	1.36

Unscaled Zero Point Vibrational Energy (zpe) 35573.9 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 35285.7 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 BLYP/6-31G*

A	B	C
0.14394	0.08295	0.08217

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.379	0.229	0.000
H2	1.526	0.817	0.884
H3	1.526	0.817	-0.884
N4	1.937	-1.031	0.000
H5	1.716	-1.595	0.825
H6	1.716	-1.595	-0.825
N7	-0.918	1.616	0.000
H8	-0.577	2.127	-0.822
H9	-0.577	2.127	0.822
C10	1.194	0.240	0.000
C11	-0.918	-0.475	-1.270
C12	-0.918	-0.475	1.270
H13	-0.551	0.023	-2.186
H14	-0.551	0.023	2.186
H15	-0.602	-1.531	1.314
H16	-0.602	-1.531	-1.314
H17	-2.018	-0.443	-1.287
H18	-2.018	-0.443	1.287

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1812	2.1812	2.6370	2.8974	2.8974	1.4879	2.0783	2.0783	1.5734	1.5494	1.5494	2.2025	2.2025	2.2072	2.2072	2.1900	2.1900
H2	2.1812		1.7680	2.0901	2.4202	2.9625	2.7190	3.0086	2.4786	1.1065	3.5053	2.7919	3.7909	2.5770	3.1981	3.8567	4.3436	3.7835
H3	2.1812	1.7680		2.0901	2.9625	2.4202	2.7190	2.4786	3.0086	1.1065	2.7919	3.5053	2.5770	3.7909	3.8567	3.1981	3.7835	4.3436
N4	2.6370	2.0901	2.0901		1.0236	1.0236	3.8936	4.1202	4.1202	1.4730	3.1744	3.1744	3.4758	3.4758	2.9026	2.9026	4.2014	4.2014
H5	2.8974	2.4202	2.9625	1.0236		1.6510	4.2338	4.6718	4.3715	2.0787	3.5473	2.8963	4.1016	3.0992	2.3699	3.1551	4.4425	3.9351
H6	2.8974	2.9625	2.4202	1.0236	1.6510		4.2338	4.3715	4.6718	2.0787	2.8963	3.5473	3.0992	4.1016	3.1551	2.3699	3.9351	4.4425
N7	1.4879	2.7190	2.7190	3.8936	4.2338	4.2338		1.0268	1.0268	2.5205	2.4467	2.4467	2.7298	2.7298	3.4243	3.4243	2.6657	2.6657
H8	2.0783	3.0086	2.4786	4.1202	4.6718	4.3715	1.0268		1.6449	2.7155	2.6627	3.3570	2.5078	3.6717	4.2361	3.6908	2.9830	3.6240
H9	2.0783	2.4786	3.0086	4.1202	4.3715	4.6718	1.0268	1.6449		2.7155	3.3570	2.6627	3.6717	2.5078	3.6908	4.2361	3.6240	2.9830
C10	1.5734	1.1065	1.1065	1.4730	2.0787	2.0787	2.5205	2.7155	2.7155		2.5668	2.5668	2.8057	2.8057	2.8444	2.8444	3.5278	3.5278
C11	1.5494	3.5053	2.7919	3.1744	3.5473	2.8963	2.4467	2.6627	3.3570	2.5668		2.5409	1.1051	3.5115	2.8093	1.1024	1.1010	2.7847
C12	1.5494	2.7919	3.5053	3.1744	2.8963	3.5473	2.4467	3.3570	2.6627	2.5668	2.5409		3.5115	1.1051	1.1024	2.8093	2.7847	1.1010
H13	2.2025	3.7909	2.5770	3.4758	4.1016	3.0992	2.7298	2.5078	3.6717	2.8057	1.1051	3.5115		4.3722	3.8294	1.7822	1.7827	3.7994
H14	2.2025	2.5770	3.7909	3.4758	3.0992	4.1016	2.7298	3.6717	2.5078	2.8057	3.5115	1.1051	4.3722		1.7822	3.8294	3.7994	1.7827
H15	2.2072	3.1981	3.8567	2.9026	2.3699	3.1551	3.4243	4.2361	3.6908	2.8444	2.8093	1.1024	3.8294	1.7822		2.6276	3.1552	1.7859
H16	2.2072	3.8567	3.1981	2.9026	3.1551	2.3699	3.4243	3.6908	4.2361	2.8444	1.1024	2.8093	1.7822	3.8294	2.6276		1.7859	3.1552
H17	2.1900	4.3436	3.7835	4.2014	4.4425	3.9351	2.6657	2.9830	3.6240	3.5278	1.1010	2.7847	1.7827	3.7994	3.1552	1.7859		2.5748
H18	2.1900	3.7835	4.3436	4.2014	3.9351	4.4425	2.6657	3.6240	2.9830	3.5278	2.7847	1.1010	3.7994	1.7827	1.7859	3.1552	2.5748

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	110.124	C1	N7	H9	110.124
C1	C10	H2	107.683	C1	C10	H3	107.683
C1	C10	N4	119.874	C1	C11	H13	111.038
C1	C11	H16	111.571	C1	C11	H17	110.298
C1	C12	H14	111.038	C1	C12	H15	111.571
C1	C12	H18	110.298	H2	C10	H3	106.050
H2	C10	N4	107.389	H3	C10	N4	107.389
H5	N4	H6	107.496	H5	N4	C10	111.468
H6	N4	C10	111.468	N7	C1	C10	110.814
N7	C1	C11	107.314	N7	C1	C12	107.314
H8	N7	H9	106.457	C10	C1	C11	110.564
C10	C1	C12	110.564	C11	C1	C12	110.169
H13	C11	H16	107.674	H13	C11	H17	107.823
H14	C12	H15	107.674	H14	C12	H18	107.823
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 BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.209
2	H	0.111
3	H	0.111
4	N	-0.661
5	H	0.279
6	H	0.279
7	N	-0.666
8	H	0.269
9	H	0.269
10	C	-0.138
11	C	-0.409
12	C	-0.409
13	H	0.118
14	H	0.118
15	H	0.115
16	H	0.115
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	-0.100	-0.293	0.000	0.310
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.197	2.855	0.000
y	2.855	-36.427	0.000
z	0.000	0.000	-37.435

Traceless
	x	y	z
x	-12.266	2.855	0.000
y	2.855	6.889	0.000
z	0.000	0.000	5.377

Polar
3z²-r²	10.754
x²-y²	-12.770
xy	2.855
xz	0.000
yz	0.000

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

	x	y	z
x	8.484	-0.345	0.000
y	-0.345	9.091	0.000
z	0.000	0.000	8.860

<r²> (average value of r²) Å²

<r²>	187.456
(<r²>)^1/2	13.691

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

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