CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-269.012859
Energy at 298.15K	-269.027469
Nuclear repulsion energy	269.733489

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3370	0.18
2	A	3493	3335	2.43
3	A	3159	3017	37.20
4	A	3131	2990	48.83
5	A	3055	2917	2.15
6	A	3028	2891	48.65
7	A	1664	1589	18.36
8	A	1657	1582	29.48
9	A	1513	1444	8.51
10	A	1505	1437	5.49
11	A	1477	1410	0.88
12	A	1417	1353	12.35
13	A	1369	1307	6.06
14	A	1272	1215	7.71
15	A	1232	1176	28.68
16	A	1130	1079	14.83
17	A	1021	975	0.80
18	A	935	892	49.73
19	A	898	857	163.35
20	A	843	805	190.26
21	A	736	703	27.84
22	A	505	483	14.15
23	A	415	396	12.65
24	A	348	332	0.08
25	A	259	247	1.64
26	A	251	239	5.53
27	A	3624	3460	0.10
28	A	3584	3422	0.82
29	A	3157	3014	0.70
30	A	3130	2988	13.46
31	A	3077	2937	39.69
32	A	3050	2913	41.53
33	A	1497	1429	0.41
34	A	1485	1418	0.17
35	A	1419	1354	5.79
36	A	1389	1326	8.37
37	A	1345	1284	0.03
38	A	1177	1124	0.23
39	A	1058	1010	1.33
40	A	993	948	0.69
41	A	941	898	0.39
42	A	855	816	0.28
43	A	442	422	2.70
44	A	345	330	18.23
45	A	307	293	0.14
46	A	282	270	74.59
47	A	214	205	3.98
48	A	114	109	1.10

Unscaled Zero Point Vibrational Energy (zpe) 36661.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 35004.6 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 B1B95/6-31G**

A	B	C
0.14824	0.08616	0.08543

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.371	0.230	0.000
H2	1.508	0.809	0.877
H3	1.508	0.809	-0.877
N4	1.886	-1.028	0.000
H5	1.635	-1.578	0.814
H6	1.635	-1.578	-0.814
N7	-0.897	1.597	0.000
H8	-0.537	2.094	-0.811
H9	-0.537	2.094	0.811
C10	1.177	0.238	0.000
C11	-0.897	-0.466	-1.251
C12	-0.897	-0.466	1.251
H13	-0.541	0.036	-2.156
H14	-0.541	0.036	2.156
H15	-0.568	-1.508	1.293
H16	-0.568	-1.508	-1.293
H17	-1.989	-0.449	-1.262
H18	-1.989	-0.449	1.262

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1525	2.1525	2.5835	2.8198	2.8198	1.4653	2.0401	2.0401	1.5473	1.5254	1.5254	2.1715	2.1715	2.1753	2.1753	2.1614	2.1614
H2	2.1525		1.7547	2.0711	2.3911	2.9284	2.6788	2.9471	2.4164	1.0980	3.4555	2.7480	3.7410	2.5355	3.1390	3.7935	4.2877	3.7358
H3	2.1525	1.7547		2.0711	2.9284	2.3911	2.6788	2.4164	2.9471	1.0980	2.7480	3.4555	2.5355	3.7410	3.7935	3.1390	3.7358	4.2877
N4	2.5835	2.0711	2.0711		1.0140	1.0140	3.8263	4.0351	4.0351	1.4513	3.1027	3.1027	3.4162	3.4162	2.8151	2.8151	4.1159	4.1159
H5	2.8198	2.3911	2.9284	1.0140		1.6289	4.1418	4.5656	4.2664	2.0419	3.4513	2.7994	4.0202	3.0228	2.2555	3.0495	4.3260	3.8215
H6	2.8198	2.9284	2.3911	1.0140	1.6289		4.1418	4.2664	4.5656	2.0419	2.7994	3.4513	3.0228	4.0202	3.0495	2.2555	3.8215	4.3260
N7	1.4653	2.6788	2.6788	3.8263	4.1418	4.1418		1.0173	1.0173	2.4799	2.4130	2.4130	2.6856	2.6856	3.3799	3.3799	2.6399	2.6399
H8	2.0401	2.9471	2.4164	4.0351	4.5656	4.2664	1.0173		1.6222	2.6538	2.6231	3.3073	2.4586	3.6111	4.1722	3.6349	2.9628	3.5877
H9	2.0401	2.4164	2.9471	4.0351	4.2664	4.5656	1.0173	1.6222		2.6538	3.3073	2.6231	3.6111	2.4586	3.6349	4.1722	3.5877	2.9628
C10	1.5473	1.0980	1.0980	1.4513	2.0419	2.0419	2.4799	2.6538	2.6538		2.5224	2.5224	2.7639	2.7639	2.7868	2.7868	3.4763	3.4763
C11	1.5254	3.4555	2.7480	3.1027	3.4513	2.7994	2.4130	2.6231	3.3073	2.5224		2.5014	1.0954	3.4622	2.7684	1.0934	1.0915	2.7393
C12	1.5254	2.7480	3.4555	3.1027	2.7994	3.4513	2.4130	3.3073	2.6231	2.5224	2.5014		3.4622	1.0954	1.0934	2.7684	2.7393	1.0915
H13	2.1715	3.7410	2.5355	3.4162	4.0202	3.0228	2.6856	2.4586	3.6111	2.7639	1.0954	3.4622		4.3123	3.7793	1.7697	1.7698	3.7436
H14	2.1715	2.5355	3.7410	3.4162	3.0228	4.0202	2.6856	3.6111	2.4586	2.7639	3.4622	1.0954	4.3123		1.7697	3.7793	3.7436	1.7698
H15	2.1753	3.1390	3.7935	2.8151	2.2555	3.0495	3.3799	4.1722	3.6349	2.7868	2.7684	1.0934	3.7793	1.7697		2.5859	3.1091	1.7722
H16	2.1753	3.7935	3.1390	2.8151	3.0495	2.2555	3.3799	3.6349	4.1722	2.7868	1.0934	2.7684	1.7697	3.7793	2.5859		1.7722	3.1091
H17	2.1614	4.2877	3.7358	4.1159	4.3260	3.8215	2.6399	2.9628	3.5877	3.4763	1.0915	2.7393	1.7698	3.7436	3.1091	1.7722		2.5236
H18	2.1614	3.7358	4.2877	4.1159	3.8215	4.3260	2.6399	3.5877	2.9628	3.4763	2.7393	1.0915	3.7436	1.7698	1.7722	3.1091	2.5236

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	109.198	C1	N7	H9	109.198
C1	C10	H2	107.706	C1	C10	H3	107.706
C1	C10	N4	118.949	C1	C11	H13	110.840
C1	C11	H16	111.265	C1	C11	H17	110.267
C1	C12	H14	110.840	C1	C12	H15	111.265
C1	C12	H18	110.267	H2	C10	H3	106.077
H2	C10	N4	107.859	H3	C10	N4	107.859
H5	N4	H6	106.878	H5	N4	C10	110.589
H6	N4	C10	110.589	N7	C1	C10	110.781
N7	C1	C11	107.559	N7	C1	C12	107.559
H8	N7	H9	105.754	C10	C1	C11	110.353
C10	C1	C12	110.353	C11	C1	C12	110.158
H13	C11	H16	107.901	H13	C11	H17	108.052
H14	C12	H15	107.901	H14	C12	H18	108.052
H15	C12	H18	108.408	H16	C11	H17	108.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.057
2	H	0.106
3	H	0.106
4	N	-0.609
5	H	0.249
6	H	0.249
7	N	-0.584
8	H	0.241
9	H	0.241
10	C	-0.083
11	C	-0.332
12	C	-0.332
13	H	0.108
14	H	0.108
15	H	0.102
16	H	0.102
17	H	0.136
18	H	0.136

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

	x	y	z	Total
	-0.096	-0.257	0.000	0.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.472	2.801	0.000
y	2.801	-35.869	0.000
z	0.000	0.000	-36.864

Traceless
	x	y	z
x	-12.106	2.801	0.000
y	2.801	6.799	0.000
z	0.000	0.000	5.307

Polar
3z²-r²	10.613
x²-y²	-12.603
xy	2.801
xz	0.000
yz	0.000

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

	x	y	z
x	8.186	-0.266	0.000
y	-0.266	8.809	0.000
z	0.000	0.000	8.655

<r²> (average value of r²) Å²

<r²>	181.495
(<r²>)^1/2	13.472

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

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