CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-269.107494
Energy at 298.15K	-269.122215
Nuclear repulsion energy	268.923567

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3386	1.02
2	A	3478	3349	4.52
3	A	3128	3011	49.02
4	A	3101	2986	59.36
5	A	3035	2921	0.66
6	A	3012	2900	53.43
7	A	1712	1649	24.95
8	A	1707	1643	38.65
9	A	1521	1465	13.75
10	A	1516	1459	7.85
11	A	1480	1425	0.48
12	A	1421	1368	13.82
13	A	1374	1322	6.00
14	A	1266	1219	7.91
15	A	1225	1180	22.83
16	A	1119	1078	13.67
17	A	1023	984	0.98
18	A	930	895	93.04
19	A	897	863	165.61
20	A	859	827	186.62
21	A	736	708	19.81
22	A	508	489	13.45
23	A	420	405	11.10
24	A	358	345	0.08
25	A	269	259	0.37
26	A	252	242	5.96
27	A	3602	3467	0.08
28	A	3559	3426	1.60
29	A	3122	3006	0.57
30	A	3098	2983	17.57
31	A	3053	2939	46.04
32	A	3029	2916	48.61
33	A	1504	1448	1.22
34	A	1494	1438	0.07
35	A	1424	1370	2.70
36	A	1400	1348	15.79
37	A	1355	1305	0.09
38	A	1193	1148	0.36
39	A	1068	1028	1.37
40	A	1001	963	0.67
41	A	947	911	0.30
42	A	857	825	0.28
43	A	452	435	1.71
44	A	351	338	21.97
45	A	311	300	0.47
46	A	286	275	79.68
47	A	225	216	0.55
48	A	122	118	1.41

Unscaled Zero Point Vibrational Energy (zpe) 36656.8 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 35289.5 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 B3PW91/6-311G*

A	B	C
0.14759	0.08531	0.08464

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.436	0.000
H2	1.475	-0.874	0.876
H3	1.475	-0.874	-0.876
N4	0.108	-2.160	0.000
H5	-0.485	-2.250	0.817
H6	-0.485	-2.250	-0.817
N7	0.904	1.595	0.000
H8	1.513	1.552	-0.813
H9	1.513	1.552	0.813
C10	0.812	-0.887	0.000
C11	-0.869	0.535	-1.252
C12	-0.869	0.535	1.252
H13	-0.259	0.472	-2.161
H14	-0.259	0.472	2.161
H15	-1.612	-0.267	1.293
H16	-1.612	-0.267	-1.293
H17	-1.398	1.490	-1.270
H18	-1.398	1.490	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		2.1578	2.1578	2.5983	2.8484	2.8484	1.4701	2.0487	2.0487	1.5517	1.5272	1.5272	2.1769	2.1769	2.1825	2.1825	2.1633	2.1633
H2	2.1578		1.7515	2.0712	2.3952	2.9323	2.6809	2.9562	2.4272	1.0983	3.4645	2.7598	3.7468	2.5433	3.1732	3.8208	4.2948	3.7411
H3	2.1578	1.7515		2.0712	2.9323	2.3952	2.6809	2.4272	2.9562	1.0983	2.7598	3.4645	2.5433	3.7468	3.8208	3.1732	3.7411	4.2948
N4	2.5983	2.0712	2.0712		1.0134	1.0134	3.8389	4.0521	4.0521	1.4552	3.1283	3.1283	3.4256	3.4256	2.8664	2.8664	4.1484	4.1484
H5	2.8484	2.3952	2.9323	1.0134		1.6337	4.1687	4.5939	4.2951	2.0511	3.4902	2.8443	4.0406	3.0439	2.3300	3.1070	4.3791	3.8763
H6	2.8484	2.9323	2.3952	1.0134	1.6337		4.1687	4.2951	4.5939	2.0511	2.8443	3.4902	3.0439	4.0406	3.1070	2.3300	3.8763	4.3791
N7	1.4701	2.6809	2.6809	3.8389	4.1687	4.1687		1.0167	1.0167	2.4835	2.4154	2.4154	2.6989	2.6989	3.3863	3.3863	2.6312	2.6312
H8	2.0487	2.9562	2.4272	4.0521	4.5939	4.2951	1.0167		1.6260	2.6649	2.6269	3.3125	2.4748	3.6266	4.1844	3.6475	2.9473	3.5802
H9	2.0487	2.4272	2.9562	4.0521	4.2951	4.5939	1.0167	1.6260		2.6649	3.3125	2.6269	3.6266	2.4748	3.6475	4.1844	3.5802	2.9473
C10	1.5517	1.0983	1.0983	1.4552	2.0511	2.0511	2.4835	2.6649	2.6649		2.5324	2.5324	2.7683	2.7683	2.8162	2.8162	3.4853	3.4853
C11	1.5272	3.4645	2.7598	3.1283	3.4902	2.8443	2.4154	2.6269	3.3125	2.5324		2.5043	1.0963	3.4679	2.7699	1.0938	1.0924	2.7487
C12	1.5272	2.7598	3.4645	3.1283	2.8443	3.4902	2.4154	3.3125	2.6269	2.5324	2.5043		3.4679	1.0963	1.0938	2.7699	2.7487	1.0924
H13	2.1769	3.7468	2.5433	3.4256	4.0406	3.0439	2.6989	2.4748	3.6266	2.7683	1.0963	3.4679		4.3223	3.7824	1.7691	1.7686	3.7561
H14	2.1769	2.5433	3.7468	3.4256	3.0439	4.0406	2.6989	3.6266	2.4748	2.7683	3.4679	1.0963	4.3223		1.7691	3.7824	3.7561	1.7686
H15	2.1825	3.1732	3.8208	2.8664	2.3300	3.1070	3.3863	4.1844	3.6475	2.8162	2.7699	1.0938	3.7824	1.7691		2.5860	3.1149	1.7700
H16	2.1825	3.8208	3.1732	2.8664	3.1070	2.3300	3.3863	3.6475	4.1844	2.8162	1.0938	2.7699	1.7691	3.7824	2.5860		1.7700	3.1149
H17	2.1633	4.2948	3.7411	4.1484	4.3791	3.8763	2.6312	2.9473	3.5802	3.4853	1.0924	2.7487	1.7686	3.7561	3.1149	1.7700		2.5404
H18	2.1633	3.7411	4.2948	4.1484	3.8763	4.3791	2.6312	3.5802	2.9473	3.4853	2.7487	1.0924	3.7561	1.7686	1.7700	3.1149	2.5404

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	109.588	C1	N7	H9	109.588
C1	C10	H2	107.795	C1	C10	H3	107.795
C1	C10	N4	119.526	C1	C11	H13	111.082
C1	C11	H16	111.685	C1	C11	H17	110.240
C1	C12	H14	111.082	C1	C12	H15	111.685
C1	C12	H18	110.240	H2	C10	H3	105.757
H2	C10	N4	107.590	H3	C10	N4	107.590
H5	N4	H6	107.423	H5	N4	C10	111.108
H6	N4	C10	111.108	N7	C1	C10	110.508
N7	C1	C11	107.370	N7	C1	C12	107.370
H8	N7	H9	106.190	C10	C1	C11	110.667
C10	C1	C12	110.667	C11	C1	C12	110.151
H13	C11	H16	107.756	H13	C11	H17	107.811
H14	C12	H15	107.756	H14	C12	H18	107.811
H15	C12	H18	108.121	H16	C11	H17	108.121

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.023
2	H	0.209
3	H	0.209
4	N	-0.740
5	H	0.320
6	H	0.320
7	N	-0.723
8	H	0.317
9	H	0.317
10	C	-0.270
11	C	-0.625
12	C	-0.625
13	H	0.210
14	H	0.210
15	H	0.207
16	H	0.207
17	H	0.239
18	H	0.239

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

	x	y	z	Total
	-0.261	-0.094	0.000	0.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.525	4.675	0.000
y	4.675	-48.466	0.000
z	0.000	0.000	-37.348

Traceless
	x	y	z
x	5.383	4.675	0.000
y	4.675	-11.030	0.000
z	0.000	0.000	5.647

Polar
3z²-r²	11.294
x²-y²	10.942
xy	4.675
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>	183.312
(<r²>)^1/2	13.539

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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