CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-267.581678
Energy at 298.15K	-267.596286
Nuclear repulsion energy	267.898149

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3462	3327	0.41
2	A	3394	3262	4.26
3	A	3153	3030	31.44
4	A	3121	2999	45.87
5	A	3050	2932	0.51
6	A	3026	2909	42.68
7	A	1714	1648	27.29
8	A	1712	1645	18.40
9	A	1566	1506	14.01
10	A	1558	1498	8.52
11	A	1518	1459	0.54
12	A	1448	1391	17.91
13	A	1385	1332	1.08
14	A	1273	1224	14.36
15	A	1239	1191	16.39
16	A	1100	1057	8.79
17	A	1028	989	0.62
18	A	928	892	14.50
19	A	760	731	6.98
20	A	729	701	273.95
21	A	618	594	260.33
22	A	502	483	43.23
23	A	409	393	22.49
24	A	358	344	3.03
25	A	274	263	2.68
26	A	249	239	4.53
27	A	3570	3431	0.04
28	A	3498	3363	1.67
29	A	3148	3025	0.51
30	A	3117	2996	11.23
31	A	3075	2956	35.33
32	A	3045	2927	37.43
33	A	1545	1485	1.68
34	A	1541	1481	0.28
35	A	1427	1371	24.98
36	A	1421	1366	1.46
37	A	1358	1306	1.37
38	A	1201	1154	0.10
39	A	1070	1029	1.99
40	A	1029	990	0.97
41	A	969	932	0.19
42	A	863	829	1.01
43	A	440	423	0.59
44	A	354	340	21.03
45	A	319	307	13.61
46	A	287	275	80.97
47	A	221	213	0.47
48	A	130	125	2.04

Unscaled Zero Point Vibrational Energy (zpe) 36600.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35180.1 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 B3PW91/3-21G

A	B	C
0.14705	0.08503	0.08418

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.438	0.000
H2	1.491	-0.853	0.885
H3	1.491	-0.853	-0.885
N4	0.110	-2.148	0.000
H5	-0.447	-2.295	0.842
H6	-0.447	-2.295	-0.842
N7	0.882	1.630	0.000
H8	1.475	1.649	-0.837
H9	1.475	1.649	0.837
C10	0.838	-0.873	0.000
C11	-0.874	0.507	-1.258
C12	-0.874	0.507	1.258
H13	-0.249	0.480	-2.161
H14	-0.249	0.480	2.161
H15	-1.567	-0.342	1.289
H16	-1.567	-0.342	-1.289
H17	-1.445	1.441	-1.257
H18	-1.445	1.441	1.257

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1616	2.1616	2.5884	2.8946	2.8946	1.4829	2.0843	2.0843	1.5559	1.5331	1.5331	2.1755	2.1755	2.1732	2.1732	2.1615	2.1615
H2	2.1616		1.7703	2.0900	2.4165	2.9697	2.7056	3.0375	2.5028	1.1000	3.4691	2.7535	3.7527	2.5361	3.1261	3.7863	4.2973	3.7440
H3	2.1616	1.7703		2.0900	2.9697	2.4165	2.7056	2.5028	3.0375	1.1000	2.7535	3.4691	2.5361	3.7527	3.7863	3.1261	3.7440	4.2973
N4	2.5884	2.0900	2.0900		1.0201	1.0201	3.8563	4.1213	4.1213	1.4684	3.0985	3.0985	3.4217	3.4217	2.7813	2.7813	4.1082	4.1082
H5	2.8946	2.4165	2.9697	1.0201		1.6832	4.2289	4.6982	4.3882	2.0937	3.5274	2.8650	4.0938	3.0798	2.2954	3.0997	4.3995	3.8892
H6	2.8946	2.9697	2.4165	1.0201	1.6832		4.2289	4.3882	4.6982	2.0937	2.8650	3.5274	3.0798	4.0938	3.0997	2.2954	3.8892	4.3995
N7	1.4829	2.7056	2.7056	3.8563	4.2289	4.2289		1.0260	1.0260	2.5036	2.4343	2.4343	2.6960	2.6960	3.3976	3.3976	2.6509	2.6509
H8	2.0843	3.0375	2.5028	4.1213	4.6982	4.3882	1.0260		1.6734	2.7328	2.6460	3.3482	2.4680	3.6501	4.2113	3.6635	2.9574	3.5989
H9	2.0843	2.5028	3.0375	4.1213	4.3882	4.6982	1.0260	1.6734		2.7328	3.3482	2.6460	3.6501	2.4680	3.6635	4.2113	3.5989	2.9574
C10	1.5559	1.1000	1.1000	1.4684	2.0937	2.0937	2.5036	2.7328	2.7328		2.5334	2.5334	2.7717	2.7717	2.7796	2.7796	3.4849	3.4849
C11	1.5331	3.4691	2.7535	3.0985	3.5274	2.8650	2.4343	2.6460	3.3482	2.5334		2.5154	1.0988	3.4753	2.7722	1.0959	1.0944	2.7420
C12	1.5331	2.7535	3.4691	3.0985	2.8650	3.5274	2.4343	3.3482	2.6460	2.5334	2.5154		3.4753	1.0988	1.0959	2.7722	2.7420	1.0944
H13	2.1755	3.7527	2.5361	3.4217	4.0938	3.0798	2.6960	2.4680	3.6501	2.7717	1.0988	3.4753		4.3215	3.7832	1.7813	1.7805	3.7457
H14	2.1755	2.5361	3.7527	3.4217	3.0798	4.0938	2.6960	3.6501	2.4680	2.7717	3.4753	1.0988	4.3215		1.7813	3.7832	3.7457	1.7805
H15	2.1732	3.1261	3.7863	2.7813	2.2954	3.0997	3.3976	4.2113	3.6635	2.7796	2.7722	1.0959	3.7832	1.7813		2.5777	3.1099	1.7870
H16	2.1732	3.7863	3.1261	2.7813	3.0997	2.2954	3.3976	3.6635	4.2113	2.7796	1.0959	2.7722	1.7813	3.7832	2.5777		1.7870	3.1099
H17	2.1615	4.2973	3.7440	4.1082	4.3995	3.8892	2.6509	2.9574	3.5989	3.4849	1.0944	2.7420	1.7805	3.7457	3.1099	1.7870		2.5130
H18	2.1615	3.7440	4.2973	4.1082	3.8892	4.3995	2.6509	3.5989	2.9574	3.4849	2.7420	1.0944	3.7457	1.7805	1.7870	3.1099	2.5130

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	111.037	C1	N7	H9	111.037
C1	C10	H2	107.715	C1	C10	H3	107.715
C1	C10	N4	117.679	C1	C11	H13	110.405
C1	C11	H16	110.403	C1	C11	H17	109.571
C1	C12	H14	110.405	C1	C12	H15	110.403
C1	C12	H18	109.571	H2	C10	H3	107.157
H2	C10	N4	108.067	H3	C10	N4	108.067
H5	N4	H6	111.180	H5	N4	C10	113.338
H6	N4	C10	113.338	N7	C1	C10	110.923
N7	C1	C11	107.619	N7	C1	C12	107.619
H8	N7	H9	109.268	C10	C1	C11	110.191
C10	C1	C12	110.191	C11	C1	C12	110.234
H13	C11	H16	108.516	H13	C11	H17	108.557
H14	C12	H15	108.516	H14	C12	H18	108.557
H15	C12	H18	109.352	H16	C11	H17	109.352

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.032
2	H	0.205
3	H	0.205
4	N	-0.696
5	H	0.284
6	H	0.284
7	N	-0.663
8	H	0.272
9	H	0.272
10	C	-0.228
11	C	-0.562
12	C	-0.562
13	H	0.194
14	H	0.194
15	H	0.188
16	H	0.188
17	H	0.227
18	H	0.227

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

	x	y	z	Total
	-0.140	-0.157	0.000	0.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.737	5.113	0.000
y	5.113	-46.886	0.000
z	0.000	0.000	-36.569

Traceless
	x	y	z
x	4.990	5.113	0.000
y	5.113	-10.233	0.000
z	0.000	0.000	5.242

Polar
3z²-r²	10.485
x²-y²	10.149
xy	5.113
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>	183.515
(<r²>)^1/2	13.547

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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