CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.127325
Energy at 298.15K	-269.141974
Nuclear repulsion energy	269.123931

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3540	3392	0.97
2	A	3505	3359	2.00
3	A	3153	3021	40.96
4	A	3129	2999	47.81
5	A	3052	2925	1.17
6	A	3035	2908	46.05
7	A	1653	1584	19.18
8	A	1642	1574	31.54
9	A	1493	1430	8.06
10	A	1483	1421	8.21
11	A	1460	1399	1.29
12	A	1405	1346	13.83
13	A	1359	1302	3.21
14	A	1266	1213	8.11
15	A	1225	1174	19.59
16	A	1125	1078	24.99
17	A	1017	974	0.22
18	A	933	894	21.23
19	A	864	828	171.35
20	A	834	799	132.49
21	A	738	707	28.08
22	A	512	490	13.09
23	A	427	409	10.13
24	A	360	345	0.09
25	A	258	247	5.37
26	A	252	241	0.21
27	A	3630	3478	1.90
28	A	3593	3444	0.02
29	A	3148	3017	0.53
30	A	3126	2996	15.24
31	A	3083	2954	36.28
32	A	3047	2920	42.42
33	A	1478	1416	0.46
34	A	1462	1401	0.00
35	A	1410	1351	7.21
36	A	1381	1323	9.24
37	A	1338	1282	0.05
38	A	1175	1126	0.27
39	A	1059	1015	0.68
40	A	991	950	0.45
41	A	942	902	0.52
42	A	855	819	0.19
43	A	452	433	1.72
44	A	350	335	10.47
45	A	291	279	0.07
46	A	263	252	71.33
47	A	211	203	0.03
48	A	116	111	1.33

Unscaled Zero Point Vibrational Energy (zpe) 36558.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 35034.4 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/aug-cc-pVDZ

A	B	C
0.14760	0.08574	0.08500

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.372	0.223	0.000
H2	1.506	0.817	0.880
H3	1.506	0.817	-0.880
N4	1.899	-1.018	0.000
H5	1.672	-1.576	0.816
H6	1.672	-1.576	-0.816
N7	-0.901	1.593	0.000
H8	-0.563	2.100	-0.814
H9	-0.563	2.100	0.814
C10	1.176	0.244	0.000
C11	-0.901	-0.470	-1.253
C12	-0.901	-0.470	1.253
H13	-0.542	0.034	-2.161
H14	-0.542	0.034	2.161
H15	-0.578	-1.518	1.298
H16	-0.578	-1.518	-1.298
H17	-1.996	-0.449	-1.264
H18	-1.996	-0.449	1.264

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1574	2.1574	2.5873	2.8420	2.8420	1.4684	2.0552	2.0552	1.5484	1.5266	1.5266	2.1761	2.1761	2.1813	2.1813	2.1650	2.1650
H2	2.1574		1.7605	2.0727	2.3995	2.9379	2.6773	2.9658	2.4352	1.1011	3.4642	2.7548	3.7493	2.5392	3.1575	3.8132	4.2972	3.7437
H3	2.1574	1.7605		2.0727	2.9379	2.3995	2.6773	2.4352	2.9658	1.1011	2.7548	3.4642	2.5392	3.7493	3.8132	3.1575	3.7437	4.2972
N4	2.5873	2.0727	2.0727		1.0143	1.0143	3.8275	4.0550	4.0550	1.4536	3.1154	3.1154	3.4255	3.4255	2.8404	2.8404	4.1341	4.1341
H5	2.8420	2.3995	2.9379	1.0143		1.6322	4.1619	4.6003	4.3019	2.0546	3.4814	2.8336	4.0444	3.0499	2.3013	3.0877	4.3647	3.8632
H6	2.8420	2.9379	2.3995	1.0143	1.6322		4.1619	4.3019	4.6003	2.0546	2.8336	3.4814	3.0499	4.0444	3.0877	2.3013	3.8632	4.3647
N7	1.4684	2.6773	2.6773	3.8275	4.1619	4.1619		1.0170	1.0170	2.4766	2.4139	2.4139	2.6885	2.6885	3.3861	3.3861	2.6393	2.6393
H8	2.0552	2.9658	2.4352	4.0550	4.6003	4.3019	1.0170		1.6277	2.6710	2.6298	3.3159	2.4666	3.6222	4.1897	3.6507	2.9590	3.5875
H9	2.0552	2.4352	2.9658	4.0550	4.3019	4.6003	1.0170	1.6277		2.6710	3.3159	2.6298	3.6222	2.4666	3.6507	4.1897	3.5875	2.9590
C10	1.5484	1.1011	1.1011	1.4536	2.0546	2.0546	2.4766	2.6710	2.6710		2.5287	2.5287	2.7690	2.7690	2.8046	2.8046	3.4846	3.4846
C11	1.5266	3.4642	2.7548	3.1154	3.4814	2.8336	2.4139	2.6298	3.3159	2.5287		2.5062	1.0992	3.4701	2.7768	1.0972	1.0959	2.7453
C12	1.5266	2.7548	3.4642	3.1154	2.8336	3.4814	2.4139	3.3159	2.6298	2.5287	2.5062		3.4701	1.0992	1.0972	2.7768	2.7453	1.0959
H13	2.1761	3.7493	2.5392	3.4255	4.0444	3.0499	2.6885	2.4666	3.6222	2.7690	1.0992	3.4701		4.3225	3.7919	1.7766	1.7758	3.7525
H14	2.1761	2.5392	3.7493	3.4255	3.0499	4.0444	2.6885	3.6222	2.4666	2.7690	3.4701	1.0992	4.3225		1.7766	3.7919	3.7525	1.7758
H15	2.1813	3.1575	3.8132	2.8404	2.3013	3.0877	3.3861	4.1897	3.6507	2.8046	2.7768	1.0972	3.7919	1.7766		2.5963	3.1177	1.7766
H16	2.1813	3.8132	3.1575	2.8404	3.0877	2.3013	3.3861	3.6507	4.1897	2.8046	1.0972	2.7768	1.7766	3.7919	2.5963		1.7766	3.1177
H17	2.1650	4.2972	3.7437	4.1341	4.3647	3.8632	2.6393	2.9590	3.5875	3.4846	1.0959	2.7453	1.7758	3.7525	3.1177	1.7766		2.5280
H18	2.1650	3.7437	4.2972	4.1341	3.8632	4.3647	2.6393	3.5875	2.9590	3.4846	2.7453	1.0959	3.7525	1.7758	1.7766	3.1177	2.5280

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	110.248	C1	N7	H9	110.248
C1	C10	H2	107.838	C1	C10	H3	107.838
C1	C10	N4	119.018	C1	C11	H13	110.895
C1	C11	H16	111.429	C1	C11	H17	110.210
C1	C12	H14	110.895	C1	C12	H15	111.429
C1	C12	H18	110.210	H2	C10	H3	106.155
H2	C10	N4	107.656	H3	C10	N4	107.656
H5	N4	H6	107.147	H5	N4	C10	111.482
H6	N4	C10	111.482	N7	C1	C10	110.329
N7	C1	C11	107.394	N7	C1	C12	107.394
H8	N7	H9	106.317	C10	C1	C11	110.638
C10	C1	C12	110.638	C11	C1	C12	110.345
H13	C11	H16	107.972	H13	C11	H17	107.998
H14	C12	H15	107.972	H14	C12	H18	107.998
H15	C12	H18	108.218	H16	C11	H17	108.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-3.003
2	H	-0.204
3	H	-0.204
4	N	-0.280
5	H	-0.001
6	H	-0.001
7	N	0.208
8	H	-0.038
9	H	-0.038
10	C	1.565
11	C	1.272
12	C	1.272
13	H	-0.115
14	H	-0.115
15	H	-0.092
16	H	-0.092
17	H	-0.067
18	H	-0.067

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

	x	y	z	Total
	-0.098	-0.301	0.000	0.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.614	2.803	0.000
y	2.803	-37.235	0.000
z	0.000	0.000	-37.624

Traceless
	x	y	z
x	-12.185	2.803	0.000
y	2.803	6.384	0.000
z	0.000	0.000	5.800

Polar
3z²-r²	11.601
x²-y²	-12.379
xy	2.803
xz	0.000
yz	0.000

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

	x	y	z
x	10.818	-0.357	0.000
y	-0.357	10.571	0.000
z	0.000	0.000	10.203

<r²> (average value of r²) Å²

<r²>	183.088
(<r²>)^1/2	13.531

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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