CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-269.106851
Energy at 298.15K	-269.121311
Nuclear repulsion energy	266.183031

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3385	3375	1.39
2	A	3347	3337	4.80
3	A	3030	3021	46.33
4	A	3008	2999	56.37
5	A	2955	2946	0.48
6	A	2929	2920	46.17
7	A	1619	1615	15.88
8	A	1612	1607	22.54
9	A	1473	1469	7.94
10	A	1469	1465	6.43
11	A	1440	1436	0.46
12	A	1378	1374	9.13
13	A	1332	1328	6.25
14	A	1201	1197	7.82
15	A	1165	1161	16.51
16	A	1043	1040	9.92
17	A	978	975	5.01
18	A	876	873	135.55
19	A	835	832	52.51
20	A	813	810	192.05
21	A	695	693	11.46
22	A	493	492	10.66
23	A	410	409	7.65
24	A	348	347	0.17
25	A	253	252	1.92
26	A	241	241	2.67
27	A	3464	3453	0.00
28	A	3424	3414	1.63
29	A	3025	3016	0.43
30	A	3005	2996	13.41
31	A	2962	2953	47.42
32	A	2949	2941	43.34
33	A	1459	1455	0.49
34	A	1451	1447	0.06
35	A	1364	1360	1.15
36	A	1357	1353	9.36
37	A	1304	1300	1.16
38	A	1153	1150	0.25
39	A	1023	1020	1.27
40	A	976	973	0.73
41	A	913	910	0.01
42	A	829	827	0.16
43	A	440	439	1.86
44	A	341	340	13.36
45	A	291	290	1.42
46	A	265	264	58.19
47	A	210	209	0.09
48	A	124	124	0.74

Unscaled Zero Point Vibrational Energy (zpe) 35327.9 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 35221.9 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/cc-pVTZ

A	B	C
0.14476	0.08323	0.08253

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.440	0.000
H2	1.470	-0.897	0.881
H3	1.470	-0.897	-0.881
N4	0.091	-2.194	0.000
H5	-0.511	-2.276	0.820
H6	-0.511	-2.276	-0.820
N7	0.930	1.606	0.000
H8	1.545	1.557	-0.817
H9	1.545	1.557	0.817
C10	0.810	-0.905	0.000
C11	-0.872	0.552	-1.267
C12	-0.872	0.552	1.267
H13	-0.254	0.503	-2.174
H14	-0.254	0.503	2.174
H15	-1.609	-0.258	1.318
H16	-1.609	-0.258	-1.318
H17	-1.410	1.507	-1.276
H18	-1.410	1.507	1.276

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1733	2.1733	2.6357	2.8828	2.8828	1.4910	2.0739	2.0739	1.5705	1.5422	1.5422	2.1897	2.1897	2.1943	2.1943	2.1802	2.1802
H2	2.1733		1.7618	2.0877	2.4144	2.9525	2.7071	2.9849	2.4557	1.1006	3.4924	2.7809	3.7765	2.5693	3.1746	3.8368	4.3267	3.7717
H3	2.1733	1.7618		2.0877	2.9525	2.4144	2.7071	2.4557	2.9849	1.1006	2.7809	3.4924	2.5693	3.7765	3.8368	3.1746	3.7717	4.3267
N4	2.6357	2.0877	2.0877		1.0205	1.0205	3.8910	4.1048	4.1048	1.4754	3.1740	3.1740	3.4811	3.4811	2.8937	2.8937	4.1924	4.1924
H5	2.8828	2.4144	2.9525	1.0205		1.6393	4.2208	4.6472	4.3494	2.0725	3.5330	2.8860	4.0928	3.1021	2.3503	3.1376	4.4168	3.9148
H6	2.8828	2.9525	2.4144	1.0205	1.6393		4.2208	4.3494	4.6472	2.0725	2.8860	3.5330	3.1021	4.0928	3.1376	2.3503	3.9148	4.4168
N7	1.4910	2.7071	2.7071	3.8910	4.2208	4.2208		1.0236	1.0236	2.5138	2.4420	2.4420	2.7100	2.7100	3.4148	3.4148	2.6671	2.6671
H8	2.0739	2.9849	2.4557	4.1048	4.6472	4.3494	1.0236		1.6343	2.6965	2.6560	3.3459	2.4874	3.6460	4.2193	3.6736	2.9906	3.6212
H9	2.0739	2.4557	2.9849	4.1048	4.3494	4.6472	1.0236	1.6343		2.6965	3.3459	2.6560	3.6460	2.4874	3.6736	4.2193	3.6212	2.9906
C10	1.5705	1.1006	1.1006	1.4754	2.0725	2.0725	2.5138	2.6965	2.6965		2.5611	2.5611	2.8002	2.8002	2.8297	2.8297	3.5177	3.5177
C11	1.5422	3.4924	2.7809	3.1740	3.5330	2.8860	2.4420	2.6560	3.3459	2.5611		2.5337	1.0992	3.4964	2.8072	1.0969	1.0957	2.7686
C12	1.5422	2.7809	3.4924	3.1740	2.8860	3.5330	2.4420	3.3459	2.6560	2.5611	2.5337		3.4964	1.0992	1.0969	2.8072	2.7686	1.0957
H13	2.1897	3.7765	2.5693	3.4811	4.0928	3.1021	2.7100	2.4874	3.6460	2.8002	1.0992	3.4964		4.3482	3.8224	1.7751	1.7754	3.7744
H14	2.1897	2.5693	3.7765	3.4811	3.1021	4.0928	2.7100	3.6460	2.4874	2.8002	3.4964	1.0992	4.3482		1.7751	3.8224	3.7744	1.7754
H15	2.1943	3.1746	3.8368	2.8937	2.3503	3.1376	3.4148	4.2193	3.6736	2.8297	2.8072	1.0969	3.8224	1.7751		2.6355	3.1436	1.7772
H16	2.1943	3.8368	3.1746	2.8937	3.1376	2.3503	3.4148	3.6736	4.2193	2.8297	1.0969	2.8072	1.7751	3.8224	2.6355		1.7772	3.1436
H17	2.1802	4.3267	3.7717	4.1924	4.4168	3.9148	2.6671	2.9906	3.6212	3.5177	1.0957	2.7686	1.7754	3.7744	3.1436	1.7772		2.5514
H18	2.1802	3.7717	4.3267	4.1924	3.9148	4.4168	2.6671	3.6212	2.9906	3.5177	2.7686	1.0957	3.7744	1.7754	1.7772	3.1436	2.5514

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	109.722	C1	N7	H9	109.722
C1	C10	H2	107.602	C1	C10	H3	107.602
C1	C10	N4	119.809	C1	C11	H13	110.879
C1	C11	H16	111.380	C1	C11	H17	110.331
C1	C12	H14	110.879	C1	C12	H15	111.380
C1	C12	H18	110.331	H2	C10	H3	106.327
H2	C10	N4	107.389	H3	C10	N4	107.389
H5	N4	H6	106.878	H5	N4	C10	110.960
H6	N4	C10	110.960	N7	C1	C10	110.361
N7	C1	C11	107.227	N7	C1	C12	107.227
H8	N7	H9	105.930	C10	C1	C11	110.724
C10	C1	C12	110.724	C11	C1	C12	110.459
H13	C11	H16	107.861	H13	C11	H17	107.972
H14	C12	H15	107.861	H14	C12	H18	107.972
H15	C12	H18	108.298	H16	C11	H17	108.298

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.224
2	H	0.067
3	H	0.067
4	N	-0.311
5	H	0.123
6	H	0.123
7	N	-0.316
8	H	0.110
9	H	0.110
10	C	-0.091
11	C	-0.278
12	C	-0.278
13	H	0.072
14	H	0.072
15	H	0.064
16	H	0.064
17	H	0.088
18	H	0.088

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

	x	y	z	Total
	-0.255	-0.094	0.000	0.271
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.665	3.985	0.000
y	3.985	-48.490	0.000
z	0.000	0.000	-38.431

Traceless
	x	y	z
x	4.795	3.985	0.000
y	3.985	-9.942	0.000
z	0.000	0.000	5.147

Polar
3z²-r²	10.293
x²-y²	9.824
xy	3.985
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	187.372
(<r²>)^1/2	13.688

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

using model chemistry: BLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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