CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-49.457573
Energy at 298.15K	-49.471413
Nuclear repulsion energy	153.605744

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3499	2.99
2	A	3568	3417	0.83
3	A	3172	3037	75.16
4	A	3146	3012	88.49
5	A	3052	2923	1.60
6	A	3038	2909	68.55
7	A	1671	1600	57.05
8	A	1667	1596	35.03
9	A	1510	1446	13.37
10	A	1507	1443	10.62
11	A	1473	1410	1.76
12	A	1419	1359	21.26
13	A	1370	1312	0.56
14	A	1275	1221	22.10
15	A	1244	1191	22.51
16	A	1148	1100	45.32
17	A	1015	972	0.74
18	A	934	895	5.55
19	A	754	722	4.45
20	A	580	556	293.91
21	A	519	497	30.96
22	A	399	382	11.60
23	A	340	325	0.19
24	A	284	271	368.82
25	A	246	236	84.28
26	A	239	228	29.43
27	A	3796	3635	5.38
28	A	3706	3548	0.16
29	A	3168	3033	1.47
30	A	3141	3008	26.39
31	A	3097	2965	55.50
32	A	3049	2919	72.74
33	A	1496	1432	2.19
34	A	1489	1426	0.01
35	A	1413	1352	30.89
36	A	1380	1321	0.62
37	A	1316	1260	0.31
38	A	1135	1087	0.51
39	A	1027	983	1.37
40	A	995	953	0.02
41	A	952	912	1.44
42	A	838	802	3.74
43	A	422	404	3.02
44	A	325	311	5.36
45	A	256	246	6.24
46	A	225	216	53.72
47	A	202	194	26.75
48	A	118	113	0.38

Unscaled Zero Point Vibrational Energy (zpe) 36384.8 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 34838.5 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/CEP-31G

A	B	C
0.14503	0.08361	0.08274

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.153	0.422	0.000
H2	1.106	-1.329	0.885
H3	1.106	-1.329	-0.885
N4	-0.649	-2.050	0.000
H5	-1.168	-2.190	0.858
H6	-1.168	-2.190	-0.858
N7	1.407	1.210	0.000
H8	1.965	1.133	-0.848
H9	1.965	1.133	0.848
C10	0.477	-1.119	0.000
C11	-0.649	0.793	-1.265
C12	-0.649	0.793	1.265
H13	-0.076	0.555	-2.179
H14	-0.076	0.555	2.179
H15	-1.600	0.237	1.303
H16	-1.600	0.237	-1.303
H17	-0.869	1.871	-1.270
H18	-0.869	1.871	1.270

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1808	2.1808	2.5987	3.0494	3.0494	1.4807	2.1232	2.1232	1.5745	1.5437	1.5437	2.1955	2.1955	2.1922	2.1922	2.1816	2.1816
H2	2.1808		1.7709	2.0937	2.4311	2.9912	2.7057	3.1317	2.6081	1.1062	3.4940	2.7797	3.7866	2.5728	3.1540	3.8160	4.3344	3.7800
H3	2.1808	1.7709		2.0937	2.9912	2.4311	2.7057	2.6081	3.1317	1.1062	2.7797	3.4940	2.5728	3.7866	3.8160	3.1540	3.7800	4.3344
N4	2.5987	2.0937	2.0937		1.0118	1.0118	3.8541	4.2055	4.2055	1.4609	3.1118	3.1118	3.4444	3.4444	2.7984	2.7984	4.1275	4.1275
H5	3.0494	2.4311	2.9912	1.0118		1.7150	4.3497	4.8749	4.5667	2.1414	3.6973	3.0545	4.2364	3.2360	2.5045	3.2773	4.5940	4.0925
H6	3.0494	2.9912	2.4311	1.0118	1.7150		4.3497	4.5667	4.8749	2.1414	3.0545	3.6973	3.2360	4.2364	3.2773	2.5045	4.0925	4.5940
N7	1.4807	2.7057	2.7057	3.8541	4.3497	4.3497		1.0184	1.0184	2.5080	2.4499	2.4499	2.7161	2.7161	3.4185	3.4185	2.6888	2.6888
H8	2.1232	3.1317	2.6081	4.2055	4.8749	4.5667	1.0184		1.6969	2.8298	2.6689	3.3790	2.5041	3.6969	4.2592	3.7040	2.9586	3.6144
H9	2.1232	2.6081	3.1317	4.2055	4.5667	4.8749	1.0184	1.6969		2.8298	3.3790	2.6689	3.6969	2.5041	3.7040	4.2592	3.6144	2.9586
C10	1.5745	1.1062	1.1062	1.4609	2.1414	2.1414	2.5080	2.8298	2.8298		2.5545	2.5545	2.8032	2.8032	2.8018	2.8018	3.5166	3.5166
C11	1.5437	3.4940	2.7797	3.1118	3.6973	3.0545	2.4499	2.6689	3.3790	2.5545		2.5306	1.1050	3.5002	2.7943	1.1022	1.1004	2.7638
C12	1.5437	2.7797	3.4940	3.1118	3.0545	3.6973	2.4499	3.3790	2.6689	2.5545	2.5306		3.5002	1.1050	1.1022	2.7943	2.7638	1.1004
H13	2.1955	3.7866	2.5728	3.4444	4.2364	3.2360	2.7161	2.5041	3.6969	2.8032	1.1050	3.5002		4.3588	3.8144	1.7870	1.7857	3.7763
H14	2.1955	2.5728	3.7866	3.4444	3.2360	4.2364	2.7161	3.6969	2.5041	2.8032	3.5002	1.1050	4.3588		1.7870	3.8144	3.7763	1.7857
H15	2.1922	3.1540	3.8160	2.7984	2.5045	3.2773	3.4185	4.2592	3.7040	2.8018	2.7943	1.1022	3.8144	1.7870		2.6054	3.1344	1.7907
H16	2.1922	3.8160	3.1540	2.7984	3.2773	2.5045	3.4185	3.7040	4.2592	2.8018	1.1022	2.7943	1.7870	3.8144	2.6054		1.7907	3.1344
H17	2.1816	4.3344	3.7800	4.1275	4.5940	4.0925	2.6888	2.9586	3.6144	3.5166	1.1004	2.7638	1.7857	3.7763	3.1344	1.7907		2.5400
H18	2.1816	3.7800	4.3344	4.1275	4.0925	4.5940	2.6888	3.6144	2.9586	3.5166	2.7638	1.1004	3.7763	1.7857	1.7907	3.1344	2.5400

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	115.073	C1	N7	H9	115.073
C1	C10	H2	107.603	C1	C10	H3	107.603
C1	C10	N4	117.719	C1	C11	H13	110.886
C1	C11	H16	110.794	C1	C11	H17	110.059
C1	C12	H14	110.886	C1	C12	H15	110.794
C1	C12	H18	110.059	H2	C10	H3	106.353
H2	C10	N4	108.506	H3	C10	N4	108.506
H5	N4	H6	115.883	H5	N4	C10	118.877
H6	N4	C10	118.877	N7	C1	C10	110.308
N7	C1	C11	108.184	N7	C1	C12	108.184
H8	N7	H9	112.836	C10	C1	C11	110.010
C10	C1	C12	110.010	C11	C1	C12	110.105
H13	C11	H16	108.115	H13	C11	H17	108.131
H14	C12	H15	108.115	H14	C12	H18	108.131
H15	C12	H18	108.774	H16	C11	H17	108.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	0.236
2	H	0.154
3	H	0.154
4	N	-0.514
5	H	0.266
6	H	0.266
7	N	-0.535
8	H	0.248
9	H	0.248
10	C	-0.390
11	C	-0.508
12	C	-0.508
13	H	0.133
14	H	0.133
15	H	0.131
16	H	0.131
17	H	0.178
18	H	0.178

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

	x	y	z	Total
	-0.167	-0.493	0.000	0.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.737	1.761	0.000
y	1.761	-47.438	0.000
z	0.000	0.000	-36.071

Traceless
	x	y	z
x	7.017	1.761	0.000
y	1.761	-12.034	0.000
z	0.000	0.000	5.017

Polar
3z²-r²	10.034
x²-y²	12.701
xy	1.761
xz	0.000
yz	0.000

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

	x	y	z
x	8.163	0.546	0.000
y	0.546	7.889	0.000
z	0.000	0.000	8.346

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

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