CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-269.113247
Energy at 298.15K	-269.127923
Nuclear repulsion energy	269.092388

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3398	0.42
2	A	3531	3361	1.32
3	A	3162	3009	39.00
4	A	3137	2986	48.65
5	A	3061	2914	1.76
6	A	3041	2894	48.67
7	A	1677	1596	30.79
8	A	1672	1591	36.49
9	A	1516	1443	12.45
10	A	1511	1438	9.36
11	A	1480	1409	0.98
12	A	1422	1354	15.32
13	A	1377	1310	4.39
14	A	1270	1208	10.03
15	A	1234	1174	21.77
16	A	1129	1074	26.92
17	A	1020	971	0.40
18	A	933	888	14.36
19	A	857	816	208.58
20	A	822	782	158.09
21	A	732	697	47.19
22	A	513	488	15.74
23	A	427	407	12.38
24	A	360	343	0.04
25	A	270	257	0.91
26	A	254	242	5.60
27	A	3669	3492	3.10
28	A	3627	3452	0.16
29	A	3158	3006	0.44
30	A	3135	2984	14.35
31	A	3090	2941	37.71
32	A	3056	2909	49.03
33	A	1500	1428	1.16
34	A	1489	1417	0.03
35	A	1421	1352	8.54
36	A	1397	1329	10.53
37	A	1347	1282	0.01
38	A	1182	1125	0.24
39	A	1064	1013	0.95
40	A	1001	952	0.47
41	A	949	903	0.35
42	A	857	816	0.11
43	A	455	433	2.59
44	A	352	335	14.88
45	A	298	284	4.42
46	A	268	255	79.10
47	A	225	214	1.75
48	A	120	115	1.76

Unscaled Zero Point Vibrational Energy (zpe) 36818.1 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 35043.5 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 mPW1PW91/6-31+G**

A	B	C
0.14770	0.08551	0.08480

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.435	0.000
H2	1.473	-0.872	0.877
H3	1.473	-0.872	-0.877
N4	0.107	-2.154	0.000
H5	-0.476	-2.266	0.820
H6	-0.476	-2.266	-0.820
N7	0.903	1.590	0.000
H8	1.506	1.576	-0.817
H9	1.506	1.576	0.817
C10	0.813	-0.886	0.000
C11	-0.869	0.533	-1.253
C12	-0.869	0.533	1.253
H13	-0.257	0.475	-2.160
H14	-0.257	0.475	2.160
H15	-1.606	-0.273	1.291
H16	-1.606	-0.273	-1.291
H17	-1.403	1.486	-1.265
H18	-1.403	1.486	1.265

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1564	2.1564	2.5914	2.8625	2.8625	1.4660	2.0581	2.0581	1.5514	1.5275	1.5275	2.1755	2.1755	2.1791	2.1791	2.1619	2.1619
H2	2.1564		1.7542	2.0685	2.3966	2.9360	2.6757	2.9773	2.4493	1.0978	3.4637	2.7573	3.7462	2.5409	3.1646	3.8137	4.2926	3.7399
H3	2.1564	1.7542		2.0685	2.9360	2.3966	2.6757	2.4493	2.9773	1.0978	2.7573	3.4637	2.5409	3.7462	3.8137	3.1646	3.7399	4.2926
N4	2.5914	2.0685	2.0685		1.0121	1.0121	3.8278	4.0664	4.0664	1.4514	3.1215	3.1215	3.4222	3.4222	2.8531	2.8531	4.1392	4.1392
H5	2.8625	2.3966	2.9360	1.0121		1.6398	4.1763	4.6221	4.3227	2.0585	3.5051	2.8597	4.0549	3.0591	2.3392	3.1155	4.3916	3.8906
H6	2.8625	2.9360	2.3966	1.0121	1.6398		4.1763	4.3227	4.6221	2.0585	2.8597	3.5051	3.0591	4.0549	3.1155	2.3392	3.8906	4.3916
N7	1.4660	2.6757	2.6757	3.8278	4.1763	4.1763		1.0153	1.0153	2.4778	2.4132	2.4132	2.6931	2.6931	3.3813	3.3813	2.6320	2.6320
H8	2.0581	2.9773	2.4493	4.0664	4.6221	4.3227	1.0153		1.6334	2.6847	2.6296	3.3176	2.4744	3.6302	4.1888	3.6508	2.9444	3.5781
H9	2.0581	2.4493	2.9773	4.0664	4.3227	4.6221	1.0153	1.6334		2.6847	3.3176	2.6296	3.6302	2.4744	3.6508	4.1888	3.5781	2.9444
C10	1.5514	1.0978	1.0978	1.4514	2.0585	2.0585	2.4778	2.6847	2.6847		2.5324	2.5324	2.7684	2.7684	2.8102	2.8102	3.4843	3.4843
C11	1.5275	3.4637	2.7573	3.1215	3.5051	2.8597	2.4132	2.6296	3.3176	2.5324		2.5051	1.0959	3.4673	2.7686	1.0936	1.0924	2.7445
C12	1.5275	2.7573	3.4637	3.1215	2.8597	3.5051	2.4132	3.3176	2.6296	2.5324	2.5051		3.4673	1.0959	1.0936	2.7686	2.7445	1.0924
H13	2.1755	3.7462	2.5409	3.4222	4.0549	3.0591	2.6931	2.4744	3.6302	2.7684	1.0959	3.4673		4.3198	3.7803	1.7707	1.7708	3.7506
H14	2.1755	2.5409	3.7462	3.4222	3.0591	4.0549	2.6931	3.6302	2.4744	2.7684	3.4673	1.0959	4.3198		1.7707	3.7803	3.7506	1.7708
H15	2.1791	3.1646	3.8137	2.8531	2.3392	3.1155	3.3813	4.1888	3.6508	2.8102	2.7686	1.0936	3.7803	1.7707		2.5824	3.1100	1.7713
H16	2.1791	3.8137	3.1646	2.8531	3.1155	2.3392	3.3813	3.6508	4.1888	2.8102	1.0936	2.7686	1.7707	3.7803	2.5824		1.7713	3.1100
H17	2.1619	4.2926	3.7399	4.1392	4.3916	3.8906	2.6320	2.9444	3.5781	3.4843	1.0924	2.7445	1.7708	3.7506	3.1100	1.7713		2.5304
H18	2.1619	3.7399	4.2926	4.1392	3.8906	4.3916	2.6320	3.5781	2.9444	3.4843	2.7445	1.0924	3.7506	1.7708	1.7713	3.1100	2.5304

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	110.774	C1	N7	H9	110.774
C1	C10	H2	107.736	C1	C10	H3	107.736
C1	C10	N4	119.266	C1	C11	H13	110.982
C1	C11	H16	111.410	C1	C11	H17	110.106
C1	C12	H14	110.982	C1	C12	H15	111.410
C1	C12	H18	110.106	H2	C10	H3	106.061
H2	C10	N4	107.662	H3	C10	N4	107.662
H5	N4	H6	108.214	H5	N4	C10	112.132
H6	N4	C10	112.132	N7	C1	C10	110.374
N7	C1	C11	107.426	N7	C1	C12	107.426
H8	N7	H9	107.099	C10	C1	C11	110.668
C10	C1	C12	110.668	C11	C1	C12	110.173
H13	C11	H16	107.949	H13	C11	H17	108.033
H14	C12	H15	107.949	H14	C12	H18	108.033
H15	C12	H18	108.244	H16	C11	H17	108.244

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.055
2	H	0.155
3	H	0.155
4	N	-0.641
5	H	0.300
6	H	0.300
7	N	-0.566
8	H	0.296
9	H	0.296
10	C	-0.225
11	C	-0.567
12	C	-0.567
13	H	0.160
14	H	0.160
15	H	0.158
16	H	0.158
17	H	0.186
18	H	0.186

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

	x	y	z	Total
	-0.338	-0.081	0.000	0.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.965	4.691	0.000
y	4.691	-49.351	0.000
z	0.000	0.000	-37.404

Traceless
	x	y	z
x	5.413	4.691	0.000
y	4.691	-11.666	0.000
z	0.000	0.000	6.253

Polar
3z²-r²	12.507
x²-y²	11.386
xy	4.691
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>	183.459
(<r²>)^1/2	13.545

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

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