CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-267.308304
Energy at 298.15K	-267.322773
Nuclear repulsion energy	266.217222

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	3282	3.01
2	A	3242	3212	11.27
3	A	3078	3050	28.84
4	A	3043	3015	45.73
5	A	2974	2947	1.52
6	A	2942	2915	41.37
7	A	1665	1650	21.24
8	A	1663	1648	13.21
9	A	1525	1512	12.51
10	A	1516	1502	9.20
11	A	1467	1454	0.20
12	A	1402	1389	18.33
13	A	1334	1322	1.74
14	A	1235	1224	12.83
15	A	1196	1185	13.60
16	A	1068	1058	5.93
17	A	1004	995	3.05
18	A	896	888	24.47
19	A	761	754	67.62
20	A	730	724	207.41
21	A	636	630	207.70
22	A	484	479	27.46
23	A	395	391	18.26
24	A	349	346	2.82
25	A	266	263	2.72
26	A	241	239	5.30
27	A	3419	3388	1.11
28	A	3346	3315	6.03
29	A	3073	3046	0.72
30	A	3040	3012	10.71
31	A	2993	2966	34.48
32	A	2969	2942	36.11
33	A	1503	1489	1.15
34	A	1501	1488	0.44
35	A	1382	1369	7.99
36	A	1379	1367	18.25
37	A	1327	1314	0.95
38	A	1176	1165	0.41
39	A	1043	1034	1.90
40	A	1000	991	1.24
41	A	945	937	0.27
42	A	834	827	0.93
43	A	431	427	0.15
44	A	347	344	31.83
45	A	326	323	5.10
46	A	291	288	76.62
47	A	217	215	0.31
48	A	120	119	1.07

Unscaled Zero Point Vibrational Energy (zpe) 35542.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35218.8 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 PBEPBE/3-21G

A	B	C
0.14551	0.08394	0.08306

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.152	0.415	0.000
H2	1.106	-1.323	0.893
H3	1.106	-1.323	-0.893
N4	-0.646	-2.075	0.000
H5	-1.233	-1.970	0.844
H6	-1.233	-1.970	-0.844
N7	1.401	1.238	0.000
H8	1.968	1.003	-0.839
H9	1.968	1.003	0.839
C10	0.484	-1.116	0.000
C11	-0.646	0.783	-1.265
C12	-0.646	0.783	1.265
H13	-0.056	0.550	-2.172
H14	-0.056	0.550	2.172
H15	-1.589	0.210	1.301
H16	-1.589	0.210	-1.301
H17	-0.871	1.862	-1.259
H18	-0.871	1.862	1.259

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1752	2.1752	2.6143	2.8840	2.8840	1.4952	2.0849	2.0849	1.5663	1.5401	1.5401	2.1861	2.1861	2.1829	2.1829	2.1738	2.1738
H2	2.1752		1.7870	2.1054	2.4273	2.9846	2.7282	3.0260	2.4812	1.1088	3.4880	2.7651	3.7757	2.5481	3.1273	3.7988	4.3233	3.7671
H3	2.1752	1.7870		2.1054	2.9846	2.4273	2.7282	2.4812	3.0260	1.1088	2.7651	3.4880	2.5481	3.7757	3.7988	3.1273	3.7671	4.3233
N4	2.6143	2.1054	2.1054		1.0332	1.0332	3.8933	4.1238	4.1238	1.4814	3.1253	3.1253	3.4571	3.4571	2.7929	2.7929	4.1394	4.1394
H5	2.8840	2.4273	2.9846	1.0332		1.6877	4.2349	4.6812	4.3681	2.0945	3.5174	2.8464	4.1022	3.0816	2.2554	3.0788	4.3863	3.8716
H6	2.8840	2.9846	2.4273	1.0332	1.6877		4.2349	4.3681	4.6812	2.0945	2.8464	3.5174	3.0816	4.1022	3.0788	2.2554	3.8716	4.3863
N7	1.4952	2.7282	2.7282	3.8933	4.2349	4.2349		1.0397	1.0397	2.5257	2.4482	2.4482	2.7041	2.7041	3.4184	3.4184	2.6711	2.6711
H8	2.0849	3.0260	2.4812	4.1238	4.6812	4.3681	1.0397		1.6789	2.7196	2.6567	3.3624	2.4649	3.6563	4.2260	3.6728	2.9950	3.6329
H9	2.0849	2.4812	3.0260	4.1238	4.3681	4.6812	1.0397	1.6789		2.7196	3.3624	2.6567	3.6563	2.4649	3.6728	4.2260	3.6329	2.9950
C10	1.5663	1.1088	1.1088	1.4814	2.0945	2.0945	2.5257	2.7196	2.7196		2.5459	2.5459	2.7896	2.7896	2.7828	2.7828	3.5054	3.5054
C11	1.5401	3.4880	2.7651	3.1253	3.5174	2.8464	2.4482	2.6567	3.3624	2.5459		2.5299	1.1070	3.4950	2.7935	1.1044	1.1022	2.7542
C12	1.5401	2.7651	3.4880	3.1253	2.8464	3.5174	2.4482	3.3624	2.6567	2.5459	2.5299		3.4950	1.1070	1.1044	2.7935	2.7542	1.1022
H13	2.1861	3.7757	2.5481	3.4571	4.1022	3.0816	2.7041	2.4649	3.6563	2.7896	1.1070	3.4950		4.3441	3.8116	1.7954	1.7947	3.7630
H14	2.1861	2.5481	3.7757	3.4571	3.0816	4.1022	2.7041	3.6563	2.4649	2.7896	3.4950	1.1070	4.3441		1.7954	3.8116	3.7630	1.7947
H15	2.1829	3.1273	3.7988	2.7929	2.2554	3.0788	3.4184	4.2260	3.6728	2.7828	2.7935	1.1044	3.8116	1.7954		2.6024	3.1308	1.8023
H16	2.1829	3.7988	3.1273	2.7929	3.0788	2.2554	3.4184	3.6728	4.2260	2.7828	1.1044	2.7935	1.7954	3.8116	2.6024		1.8023	3.1308
H17	2.1738	4.3233	3.7671	4.1394	4.3863	3.8716	2.6711	2.9950	3.6329	3.5054	1.1022	2.7542	1.7947	3.7630	3.1308	1.8023		2.5183
H18	2.1738	3.7671	4.3233	4.1394	3.8716	4.3863	2.6711	3.6329	2.9950	3.5054	2.7542	1.1022	3.7630	1.7947	1.8023	3.1308	2.5183

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	109.349	C1	N7	H9	109.349
C1	C10	H2	107.572	C1	C10	H3	107.572
C1	C10	N4	118.112	C1	C11	H13	110.279
C1	C11	H16	110.184	C1	C11	H17	109.599
C1	C12	H14	110.279	C1	C12	H15	110.184
C1	C12	H18	109.599	H2	C10	H3	107.380
H2	C10	N4	107.882	H3	C10	N4	107.882
H5	N4	H6	109.516	H5	N4	C10	111.560
H6	N4	C10	111.560	N7	C1	C10	111.147
N7	C1	C11	107.518	N7	C1	C12	107.518
H8	N7	H9	107.676	C10	C1	C11	110.078
C10	C1	C12	110.078	C11	C1	C12	110.442
H13	C11	H16	108.567	H13	C11	H17	108.655
H14	C12	H15	108.567	H14	C12	H18	108.655
H15	C12	H18	109.527	H16	C11	H17	109.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	H	0.196
3	H	0.196
4	N	-0.641
5	H	0.269
6	H	0.269
7	N	-0.614
8	H	0.257
9	H	0.257
10	C	-0.242
11	C	-0.543
12	C	-0.543
13	H	0.188
14	H	0.188
15	H	0.179
16	H	0.179
17	H	0.219
18	H	0.219

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

	x	y	z	Total
	-0.204	-0.061	0.000	0.213
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.986	0.283	0.000
y	0.283	-49.534	0.000
z	0.000	0.000	-36.939

Traceless
	x	y	z
x	8.250	0.283	0.000
y	0.283	-13.571	0.000
z	0.000	0.000	5.321

Polar
3z²-r²	10.642
x²-y²	14.547
xy	0.283
xz	0.000
yz	0.000

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

	x	y	z
x	8.323	0.516	0.000
y	0.516	7.794	0.000
z	0.000	0.000	8.337

<r²> (average value of r²) Å²

<r²>	185.523
(<r²>)^1/2	13.621

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

using model chemistry: PBEPBE/3-21G

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: PBEPBE/3-21G

States and conformations

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