CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-269.071979
Energy at 298.15K	-269.086554
Nuclear repulsion energy	269.885183

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 B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3387	0.14
2	A	3489	3350	1.96
3	A	3136	3011	43.16
4	A	3110	2986	52.47
5	A	3039	2918	1.42
6	A	3017	2896	50.76
7	A	1658	1592	21.39
8	A	1648	1583	31.79
9	A	1501	1442	10.34
10	A	1493	1433	8.20
11	A	1467	1408	0.68
12	A	1406	1350	13.37
13	A	1360	1306	5.13
14	A	1262	1212	7.24
15	A	1224	1175	22.65
16	A	1121	1076	18.76
17	A	1014	973	0.34
18	A	928	891	34.90
19	A	886	850	170.83
20	A	830	797	177.09
21	A	732	703	34.74
22	A	502	482	13.32
23	A	412	395	11.37
24	A	346	332	0.07
25	A	253	243	2.30
26	A	247	238	4.44
27	A	3614	3469	0.27
28	A	3571	3428	0.40
29	A	3133	3008	0.53
30	A	3108	2984	14.91
31	A	3060	2938	41.31
32	A	3034	2913	46.46
33	A	1486	1427	0.75
34	A	1474	1415	0.04
35	A	1410	1354	4.59
36	A	1381	1326	13.30
37	A	1340	1286	0.20
38	A	1175	1128	0.28
39	A	1055	1013	1.32
40	A	989	950	0.55
41	A	937	899	0.30
42	A	851	817	0.23
43	A	438	420	3.49
44	A	343	330	13.54
45	A	293	281	0.00
46	A	270	259	70.64
47	A	214	205	3.35
48	A	114	109	1.42

Unscaled Zero Point Vibrational Energy (zpe) 36447.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 34993.2 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 B1B95/6-311G**

A	B	C
0.14845	0.08620	0.08548

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

Geometric Data calculated at B1B95/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.371	0.227	0.000
H2	1.502	0.811	0.876
H3	1.502	0.811	-0.876
N4	1.887	-1.025	0.000
H5	1.648	-1.576	0.815
H6	1.648	-1.576	-0.815
N7	-0.897	1.595	0.000
H8	-0.544	2.093	-0.812
H9	-0.544	2.093	0.812
C10	1.175	0.239	0.000
C11	-0.897	-0.467	-1.250
C12	-0.897	-0.467	1.250
H13	-0.538	0.036	-2.153
H14	-0.538	0.036	2.153
H15	-0.573	-1.509	1.292
H16	-0.573	-1.509	-1.292
H17	-1.987	-0.445	-1.261
H18	-1.987	-0.445	1.261

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1491	2.1491	2.5830	2.8276	2.8276	1.4654	2.0422	2.0422	1.5461	1.5235	1.5235	2.1676	2.1676	2.1736	2.1736	2.1573	2.1573
H2	2.1491		1.7521	2.0709	2.3921	2.9290	2.6720	2.9464	2.4160	1.0963	3.4512	2.7443	3.7332	2.5285	3.1405	3.7933	4.2805	3.7287
H3	2.1491	1.7521		2.0709	2.9290	2.3921	2.6720	2.4160	2.9464	1.0963	2.7443	3.4512	2.5285	3.7332	3.7933	3.1405	3.7287	4.2805
N4	2.5830	2.0709	2.0709		1.0122	1.0122	3.8238	4.0373	4.0373	1.4516	3.1030	3.1030	3.4122	3.4122	2.8207	2.8207	4.1161	4.1161
H5	2.8276	2.3921	2.9290	1.0122		1.6304	4.1472	4.5735	4.2744	2.0451	3.4603	2.8104	4.0232	3.0276	2.2728	3.0624	4.3369	3.8336
H6	2.8276	2.9290	2.3921	1.0122	1.6304		4.1472	4.2744	4.5735	2.0451	2.8104	3.4603	3.0276	4.0232	3.0624	2.2728	3.8336	4.3369
N7	1.4654	2.6720	2.6720	3.8238	4.1472	4.1472		1.0156	1.0156	2.4762	2.4115	2.4115	2.6822	2.6822	3.3779	3.3779	2.6346	2.6346
H8	2.0422	2.9464	2.4160	4.0373	4.5735	4.2744	1.0156		1.6232	2.6556	2.6216	3.3061	2.4560	3.6084	4.1717	3.6344	2.9542	3.5808
H9	2.0422	2.4160	2.9464	4.0373	4.2744	4.5735	1.0156	1.6232		2.6556	3.3061	2.6216	3.6084	2.4560	3.6344	4.1717	3.5808	2.9542
C10	1.5461	1.0963	1.0963	1.4516	2.0451	2.0451	2.4762	2.6556	2.6556		2.5207	2.5207	2.7584	2.7584	2.7891	2.7891	3.4724	3.4724
C11	1.5235	3.4512	2.7443	3.1030	3.4603	2.8104	2.4115	2.6216	3.3061	2.5207		2.4996	1.0942	3.4582	2.7660	1.0920	1.0904	2.7376
C12	1.5235	2.7443	3.4512	3.1030	2.8104	3.4603	2.4115	3.3061	2.6216	2.5207	2.4996		3.4582	1.0942	1.0920	2.7660	2.7376	1.0904
H13	2.1676	3.7332	2.5285	3.4122	4.0232	3.0276	2.6822	2.4560	3.6084	2.7584	1.0942	3.4582		4.3053	3.7752	1.7690	1.7682	3.7399
H14	2.1676	2.5285	3.7332	3.4122	3.0276	4.0232	2.6822	3.6084	2.4560	2.7584	3.4582	1.0942	4.3053		1.7690	3.7752	3.7399	1.7682
H15	2.1736	3.1405	3.7933	2.8207	2.2728	3.0624	3.3779	4.1717	3.6344	2.7891	2.7660	1.0920	3.7752	1.7690		2.5835	3.1066	1.7703
H16	2.1736	3.7933	3.1405	2.8207	3.0624	2.2728	3.3779	3.6344	4.1717	2.7891	1.0920	2.7660	1.7690	3.7752	2.5835		1.7703	3.1066
H17	2.1573	4.2805	3.7287	4.1161	4.3369	3.8336	2.6346	2.9542	3.5808	3.4724	1.0904	2.7376	1.7682	3.7399	3.1066	1.7703		2.5226
H18	2.1573	3.7287	4.2805	4.1161	3.8336	4.3369	2.6346	3.5808	2.9542	3.4724	2.7376	1.0904	3.7399	1.7682	1.7703	3.1066	2.5226

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	109.467	C1	N7	H9	109.467
C1	C10	H2	107.620	C1	C10	H3	107.620
C1	C10	N4	118.972	C1	C11	H13	110.730
C1	C11	H16	111.344	C1	C11	H17	110.146
C1	C12	H14	110.730	C1	C12	H15	111.344
C1	C12	H18	110.146	H2	C10	H3	106.084
H2	C10	N4	107.928	H3	C10	N4	107.928
H5	N4	H6	107.293	H5	N4	C10	110.955
H6	N4	C10	110.955	N7	C1	C10	110.592
N7	C1	C11	107.559	N7	C1	C12	107.559
H8	N7	H9	106.102	C10	C1	C11	110.404
C10	C1	C12	110.404	C11	C1	C12	110.243
H13	C11	H16	108.024	H13	C11	H17	108.072
H14	C12	H15	108.024	H14	C12	H18	108.072
H15	C12	H18	108.421	H16	C11	H17	108.421

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.197
2	H	0.122
3	H	0.122
4	N	-0.449
5	H	0.196
6	H	0.196
7	N	-0.415
8	H	0.192
9	H	0.192
10	C	-0.115
11	C	-0.278
12	C	-0.278
13	H	0.114
14	H	0.114
15	H	0.105
16	H	0.105
17	H	0.138
18	H	0.138

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

	x	y	z	Total
	-0.053	-0.239	0.000	0.245
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.881	2.551	0.000
y	2.551	-36.508	0.000
z	0.000	0.000	-37.462

Traceless
	x	y	z
x	-11.896	2.551	0.000
y	2.551	6.664	0.000
z	0.000	0.000	5.233

Polar
3z²-r²	10.466
x²-y²	-12.373
xy	2.551
xz	0.000
yz	0.000

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

	x	y	z
x	9.080	-0.177	0.000
y	-0.177	9.434	0.000
z	0.000	0.000	9.363

<r²> (average value of r²) Å²

<r²>	181.750
(<r²>)^1/2	13.481

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

using model chemistry: B1B95/6-311G**

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: B1B95/6-311G**

States and conformations

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