CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.035762
Energy at 298.15K	-269.050140
Nuclear repulsion energy	265.407420

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3373	1.89
2	A	3344	3337	5.75
3	A	3039	3033	45.87
4	A	3015	3009	55.30
5	A	2955	2949	0.72
6	A	2935	2929	45.18
7	A	1603	1600	15.87
8	A	1593	1590	24.08
9	A	1451	1448	7.13
10	A	1442	1439	7.07
11	A	1417	1414	0.70
12	A	1365	1362	10.00
13	A	1314	1312	4.62
14	A	1197	1194	7.77
15	A	1157	1155	15.51
16	A	1040	1038	17.49
17	A	970	968	1.07
18	A	872	871	58.05
19	A	824	823	114.33
20	A	796	795	152.95
21	A	697	695	16.95
22	A	494	493	11.97
23	A	415	414	7.59
24	A	351	351	0.18
25	A	249	249	4.69
26	A	237	237	0.19
27	A	3462	3455	0.23
28	A	3425	3419	0.72
29	A	3034	3028	0.74
30	A	3012	3006	15.88
31	A	2976	2970	39.55
32	A	2949	2943	46.95
33	A	1437	1435	0.57
34	A	1424	1421	0.00
35	A	1354	1352	2.69
36	A	1341	1339	8.71
37	A	1292	1290	0.78
38	A	1141	1138	0.34
39	A	1017	1015	0.94
40	A	965	963	0.62
41	A	908	907	0.07
42	A	824	823	0.06
43	A	442	442	1.59
44	A	340	339	9.25
45	A	283	282	1.51
46	A	253	252	65.53
47	A	201	201	0.00
48	A	113	113	1.27

Unscaled Zero Point Vibrational Energy (zpe) 35171.5 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 35104.7 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/aug-cc-pVDZ

A	B	C
0.14394	0.08297	0.08220

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.380	0.221	0.000
H2	1.524	0.819	0.889
H3	1.524	0.819	-0.889
N4	1.940	-1.031	0.000
H5	1.712	-1.597	0.823
H6	1.712	-1.597	-0.823
N7	-0.918	1.615	0.000
H8	-0.572	2.128	-0.821
H9	-0.572	2.128	0.821
C10	1.193	0.245	0.000
C11	-0.918	-0.475	-1.271
C12	-0.918	-0.475	1.271
H13	-0.561	0.040	-2.184
H14	-0.561	0.040	2.184
H15	-0.588	-1.528	1.323
H16	-0.588	-1.528	-1.323
H17	-2.022	-0.457	-1.279
H18	-2.022	-0.457	1.279

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1841	2.1841	2.6360	2.8912	2.8912	1.4942	2.0849	2.0849	1.5726	1.5455	1.5455	2.1984	2.1984	2.2030	2.2030	2.1888	2.1888
H2	2.1841		1.7778	2.0936	2.4241	2.9671	2.7178	3.0052	2.4722	1.1086	3.5069	2.7893	3.7934	2.5741	3.1864	3.8545	4.3469	3.7880
H3	2.1841	1.7778		2.0936	2.9671	2.4241	2.7178	2.4722	3.0052	1.1086	2.7893	3.5069	2.5741	3.7934	3.8545	3.1864	3.7880	4.3469
N4	2.6360	2.0936	2.0936		1.0252	1.0252	3.8947	4.1185	4.1185	1.4783	3.1769	3.1769	3.4884	3.4884	2.8961	2.8961	4.2023	4.2023
H5	2.8912	2.4241	2.9671	1.0252		1.6466	4.2324	4.6688	4.3696	2.0835	3.5442	2.8942	4.1094	3.1139	2.3541	3.1463	4.4336	3.9302
H6	2.8912	2.9671	2.4241	1.0252	1.6466		4.2324	4.3696	4.6688	2.0835	2.8942	3.5442	3.1139	4.1094	3.1463	2.3541	3.9302	4.4336
N7	1.4942	2.7178	2.7178	3.8947	4.2324	4.2324		1.0280	1.0280	2.5165	2.4457	2.4457	2.7156	2.7156	3.4261	3.4261	2.6732	2.6732
H8	2.0849	3.0052	2.4722	4.1185	4.6688	4.3696	1.0280		1.6421	2.7083	2.6636	3.3568	2.4928	3.6585	4.2383	3.6902	2.9987	3.6320
H9	2.0849	2.4722	3.0052	4.1185	4.3696	4.6688	1.0280	1.6421		2.7083	3.3568	2.6636	3.6585	2.4928	3.6902	4.2383	3.6320	2.9987
C10	1.5726	1.1086	1.1086	1.4783	2.0835	2.0835	2.5165	2.7083	2.7083		2.5666	2.5666	2.8078	2.8078	2.8396	2.8396	3.5298	3.5298
C11	1.5455	3.5069	2.7893	3.1769	3.5442	2.8942	2.4457	2.6636	3.3568	2.5666		2.5416	1.1073	3.5107	2.8191	1.1053	1.1039	2.7781
C12	1.5455	2.7893	3.5069	3.1769	2.8942	3.5442	2.4457	3.3568	2.6636	2.5666	2.5416		3.5107	1.1073	1.1053	2.8191	2.7781	1.1039
H13	2.1984	3.7934	2.5741	3.4884	4.1094	3.1139	2.7156	2.4928	3.6585	2.8078	1.1073	3.5107		4.3670	3.8415	1.7892	1.7891	3.7906
H14	2.1984	2.5741	3.7934	3.4884	3.1139	4.1094	2.7156	3.6585	2.4928	2.8078	3.5107	1.1073	4.3670		1.7892	3.8415	3.7906	1.7891
H15	2.2030	3.1864	3.8545	2.8961	2.3541	3.1463	3.4261	4.2383	3.6902	2.8396	2.8191	1.1053	3.8415	1.7892		2.6462	3.1579	1.7904
H16	2.2030	3.8545	3.1864	2.8961	3.1463	2.3541	3.4261	3.6902	4.2383	2.8396	1.1053	2.8191	1.7892	3.8415	2.6462		1.7904	3.1579
H17	2.1888	4.3469	3.7880	4.2023	4.4336	3.9302	2.6732	2.9987	3.6320	3.5298	1.1039	2.7781	1.7891	3.7906	3.1579	1.7904		2.5572
H18	2.1888	3.7880	4.3469	4.2023	3.9302	4.4336	2.6732	3.6320	2.9987	3.5298	2.7781	1.1039	3.7906	1.7891	1.7904	3.1579	2.5572

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	110.132	C1	N7	H9	110.132
C1	C10	H2	107.839	C1	C10	H3	107.839
C1	C10	N4	119.505	C1	C11	H13	110.854
C1	C11	H16	111.338	C1	C11	H17	110.297
C1	C12	H14	110.854	C1	C12	H15	111.338
C1	C12	H18	110.297	H2	C10	H3	106.612
H2	C10	N4	107.195	H3	C10	N4	107.195
H5	N4	H6	106.848	H5	N4	C10	111.366
H6	N4	C10	111.366	N7	C1	C10	110.256
N7	C1	C11	107.124	N7	C1	C12	107.124
H8	N7	H9	106.010	C10	C1	C11	110.794
C10	C1	C12	110.794	C11	C1	C12	110.617
H13	C11	H16	107.931	H13	C11	H17	108.026
H14	C12	H15	107.931	H14	C12	H18	108.026
H15	C12	H18	108.278	H16	C11	H17	108.278

Electronic energy levels

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

Number	Element	Mulliken
1	C	-2.593
2	H	-0.436
3	H	-0.436
4	N	-0.068
5	H	-0.084
6	H	-0.084
7	N	0.462
8	H	-0.125
9	H	-0.125
10	C	1.868
11	C	1.736
12	C	1.736
13	H	-0.342
14	H	-0.342
15	H	-0.296
16	H	-0.296
17	H	-0.287
18	H	-0.287

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

	x	y	z	Total
	-0.106	-0.322	0.000	0.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.847	2.806	0.000
y	2.806	-38.527	0.000
z	0.000	0.000	-38.817

Traceless
	x	y	z
x	-12.175	2.806	0.000
y	2.806	6.305	0.000
z	0.000	0.000	5.870

Polar
3z²-r²	11.740
x²-y²	-12.319
xy	2.806
xz	0.000
yz	0.000

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

	x	y	z
x	11.887	-0.445	0.000
y	-0.445	11.498	0.000
z	0.000	0.000	10.996

<r²> (average value of r²) Å²

<r²>	188.709
(<r²>)^1/2	13.737

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

using model chemistry: BLYP/aug-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: BLYP/aug-cc-pVDZ

States and conformations

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