CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.263814
Energy at 298.15K	-269.278421
HF Energy	-269.263814
Nuclear repulsion energy	268.502867

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3395	1.09
2	A'	3472	3359	2.06
3	A'	3104	3003	43.15
4	A'	3082	2981	50.86
5	A'	3024	2926	0.27
6	A'	3003	2905	42.47
7	A'	1659	1605	20.17
8	A'	1652	1599	28.61
9	A'	1509	1460	8.05
10	A'	1503	1454	7.96
11	A'	1477	1429	1.06
12	A'	1418	1372	10.83
13	A'	1372	1327	3.54
14	A'	1246	1205	8.93
15	A'	1213	1173	17.62
16	A'	1088	1053	21.50
17	A'	1009	976	1.11
18	A'	909	880	24.57
19	A'	843	816	190.12
20	A'	815	789	128.23
21	A'	718	695	25.08
22	A'	510	493	13.22
23	A'	422	409	9.45
24	A'	360	348	0.07
25	A'	261	253	1.98
26	A'	250	242	3.37
27	A"	3590	3473	2.15
28	A"	3551	3435	0.03
29	A"	3099	2998	0.33
30	A"	3079	2979	12.64
31	A"	3039	2940	38.90
32	A"	3018	2920	43.34
33	A"	1494	1445	0.84
34	A"	1485	1437	0.00
35	A"	1405	1360	7.46
36	A"	1394	1348	5.57
37	A"	1339	1295	0.88
38	A"	1180	1141	0.28
39	A"	1048	1014	0.79
40	A"	1003	970	0.66
41	A"	942	912	0.08
42	A"	852	825	0.10
43	A"	448	434	1.71
44	A"	348	336	9.64
45	A"	285	275	0.83
46	A"	254	245	68.62
47	A"	217	210	0.75
48	A"	121	117	0.88

Unscaled Zero Point Vibrational Energy (zpe) 36307.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 35127.6 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14698	0.08495	0.08423

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.374	0.223	0.000
H2	1.504	0.817	0.875
H3	1.504	0.817	-0.875
N4	1.911	-1.018	0.000
H5	1.712	-1.578	0.818
H6	1.712	-1.578	-0.818
N7	-0.905	1.598	0.000
H8	-0.592	2.112	-0.816
H9	-0.592	2.112	0.816
C10	1.180	0.245	0.000
C11	-0.905	-0.475	-1.256
C12	-0.905	-0.475	1.256
H13	-0.550	0.026	-2.160
H14	-0.550	0.026	2.160
H15	-0.587	-1.516	1.302
H16	-0.587	-1.516	-1.302
H17	-1.994	-0.450	-1.264
H18	-1.994	-0.450	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		2.1552	2.1552	2.6007	2.8749	2.8749	1.4741	2.0692	2.0692	1.5539	1.5321	1.5321	2.1764	2.1764	2.1832	2.1832	2.1628	2.1628
H2	2.1552		1.7493	2.0734	2.4042	2.9400	2.6800	2.9887	2.4651	1.0940	3.4661	2.7603	3.7490	2.5489	3.1620	3.8147	4.2919	3.7413
H3	2.1552	1.7493		2.0734	2.9400	2.4042	2.6800	2.4651	2.9887	1.0940	2.7603	3.4661	2.5489	3.7490	3.8147	3.1620	3.7413	4.2919
N4	2.6007	2.0734	2.0734		1.0111	1.0111	3.8446	4.0908	4.0908	1.4601	3.1314	3.1314	3.4370	3.4370	2.8603	2.8603	4.1441	4.1441
H5	2.8749	2.4042	2.9400	1.0111		1.6369	4.1962	4.6473	4.3503	2.0679	3.5171	2.8737	4.0693	3.0801	2.3496	3.1276	4.3982	3.8995
H6	2.8749	2.9400	2.4042	1.0111	1.6369		4.1962	4.3503	4.6473	2.0679	2.8737	3.5171	3.0801	4.0693	3.1276	2.3496	3.8995	4.3982
N7	1.4741	2.6800	2.6800	3.8446	4.1962	4.1962		1.0141	1.0141	2.4858	2.4239	2.4239	2.6956	2.6956	3.3909	3.3909	2.6422	2.6422
H8	2.0692	2.9887	2.4651	4.0908	4.6473	4.3503	1.0141		1.6324	2.7004	2.6427	3.3294	2.4822	3.6351	4.2015	3.6611	2.9553	3.5862
H9	2.0692	2.4651	2.9887	4.0908	4.3503	4.6473	1.0141	1.6324		2.7004	3.3294	2.6427	3.6351	2.4822	3.6611	4.2015	3.5862	2.9553
C10	1.5539	1.0940	1.0940	1.4601	2.0679	2.0679	2.4858	2.7004	2.7004		2.5385	2.5385	2.7760	2.7760	2.8140	2.8140	3.4867	3.4867
C11	1.5321	3.4661	2.7603	3.1314	3.5171	2.8737	2.4239	2.6427	3.3294	2.5385		2.5122	1.0930	3.4711	2.7800	1.0904	1.0893	2.7456
C12	1.5321	2.7603	3.4661	3.1314	2.8737	3.5171	2.4239	3.3294	2.6427	2.5385	2.5122		3.4711	1.0930	1.0904	2.7800	2.7456	1.0893
H13	2.1764	3.7490	2.5489	3.4370	4.0693	3.0801	2.6956	2.4822	3.6351	2.7760	1.0930	3.4711		4.3205	3.7901	1.7656	1.7655	3.7471
H14	2.1764	2.5489	3.7490	3.4370	3.0801	4.0693	2.6956	3.6351	2.4822	2.7760	3.4711	1.0930	4.3205		1.7656	3.7901	3.7471	1.7655
H15	2.1832	3.1620	3.8147	2.8603	2.3496	3.1276	3.3909	4.2015	3.6611	2.8140	2.7800	1.0904	3.7901	1.7656		2.6032	3.1147	1.7662
H16	2.1832	3.8147	3.1620	2.8603	3.1276	2.3496	3.3909	3.6611	4.2015	2.8140	1.0904	2.7800	1.7656	3.7901	2.6032		1.7662	3.1147
H17	2.1628	4.2919	3.7413	4.1441	4.3982	3.8995	2.6422	2.9553	3.5862	3.4867	1.0893	2.7456	1.7655	3.7471	3.1147	1.7662		2.5283
H18	2.1628	3.7413	4.2919	4.1441	3.8995	4.3982	2.6422	3.5862	2.9553	3.4867	2.7456	1.0893	3.7471	1.7655	1.7662	3.1147	2.5283

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	111.183	C1	N7	H9	111.183
C1	C10	H2	107.691	C1	C10	H3	107.691
C1	C10	N4	119.249	C1	C11	H13	110.897
C1	C11	H16	111.604	C1	C11	H17	110.036
C1	C12	H14	110.897	C1	C12	H15	111.604
C1	C12	H18	110.036	H2	C10	H3	106.161
H2	C10	N4	107.674	H3	C10	N4	107.674
H5	N4	H6	108.086	H5	N4	C10	112.338
H6	N4	C10	112.338	N7	C1	C10	110.325
N7	C1	C11	107.454	N7	C1	C12	107.454
H8	N7	H9	107.192	C10	C1	C11	110.683
C10	C1	C12	110.683	C11	C1	C12	110.136
H13	C11	H16	107.936	H13	C11	H17	107.997
H14	C12	H15	107.936	H14	C12	H18	107.997
H15	C12	H18	108.251	H16	C11	H17	108.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.555
2	H	0.154
3	H	0.154
4	N	-0.516
5	H	-0.004
6	H	-0.004
7	N	-0.838
8	H	0.016
9	H	0.016
10	C	-0.236
11	C	-1.103
12	C	-1.103
13	H	0.148
14	H	0.148
15	H	0.177
16	H	0.177
17	H	0.130
18	H	0.130

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

	x	y	z	Total
	-0.080	-0.313	0.000	0.323
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.975	2.608	0.000
y	2.608	-37.675	0.000
z	0.000	0.000	-38.048

Traceless
	x	y	z
x	-12.114	2.608	0.000
y	2.608	6.337	0.000
z	0.000	0.000	5.777

Polar
3z²-r²	11.555
x²-y²	-12.300
xy	2.608
xz	0.000
yz	0.000

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

	x	y	z
x	11.019	-0.381	0.000
y	-0.381	10.730	0.000
z	0.000	0.000	10.329

<r²> (average value of r²) Å²

<r²>	184.549
(<r²>)^1/2	13.585

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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