CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.178370
Energy at 298.15K	-269.193036
HF Energy	-269.178370
Nuclear repulsion energy	269.624286

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3551	3397	0.76
2	A'	3517	3364	1.54
3	A'	3139	3003	40.63
4	A'	3116	2981	47.90
5	A'	3048	2916	1.84
6	A'	3027	2895	44.27
7	A'	1664	1592	21.63
8	A'	1657	1585	33.04
9	A'	1509	1444	7.18
10	A'	1505	1440	10.01
11	A'	1479	1415	1.41
12	A'	1423	1361	14.48
13	A'	1380	1320	2.62
14	A'	1267	1212	9.12
15	A'	1234	1180	18.79
16	A'	1125	1076	22.40
17	A'	1024	980	0.63
18	A'	933	893	18.67
19	A'	856	819	232.13
20	A'	839	803	94.83
21	A'	737	705	21.67
22	A'	516	494	12.07
23	A'	433	414	10.78
24	A'	369	353	0.03
25	A'	270	258	4.97
26	A'	240	229	0.53
27	A"	3635	3477	2.66
28	A"	3600	3443	0.20
29	A"	3135	2999	0.70
30	A"	3113	2978	15.12
31	A"	3070	2937	35.62
32	A"	3043	2911	42.45
33	A"	1496	1431	0.89
34	A"	1483	1418	0.01
35	A"	1418	1356	7.82
36	A"	1398	1337	9.24
37	A"	1348	1289	0.20
38	A"	1186	1134	0.29
39	A"	1063	1017	0.80
40	A"	1002	959	0.63
41	A"	952	911	0.32
42	A"	864	827	0.06
43	A"	456	437	1.86
44	A"	355	339	9.78
45	A"	302	289	8.82
46	A"	268	256	63.88
47	A"	201	192	0.20
48	A"	99	95	1.49

Unscaled Zero Point Vibrational Energy (zpe) 36670.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35079.2 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.14796	0.08599	0.08529

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.372	0.219	0.000
H2	1.499	0.819	0.876
H3	1.499	0.819	-0.876
N4	1.904	-1.011	0.000
H5	1.673	-1.566	0.813
H6	1.673	-1.566	-0.813
N7	-0.901	1.591	0.000
H8	-0.562	2.097	-0.811
H9	-0.562	2.097	0.811
C10	1.174	0.249	0.000
C11	-0.901	-0.474	-1.253
C12	-0.901	-0.474	1.253
H13	-0.533	0.021	-2.155
H14	-0.533	0.021	2.155
H15	-0.593	-1.520	1.293
H16	-0.593	-1.520	-1.293
H17	-1.990	-0.440	-1.268
H18	-1.990	-0.440	1.268

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1519	2.1519	2.5870	2.8342	2.8342	1.4706	2.0547	2.0547	1.5469	1.5265	1.5265	2.1699	2.1699	2.1776	2.1776	2.1582	2.1582
H2	2.1519		1.7519	2.0686	2.3921	2.9278	2.6695	2.9545	2.4263	1.0943	3.4594	2.7528	3.7354	2.5305	3.1652	3.8141	4.2843	3.7298
H3	2.1519	1.7519		2.0686	2.9278	2.3921	2.6695	2.4263	2.9545	1.0943	2.7528	3.4594	2.5305	3.7354	3.8141	3.1652	3.7298	4.2843
N4	2.5870	2.0686	2.0686		1.0112	1.0112	3.8260	4.0494	4.0494	1.4560	3.1185	3.1185	3.4125	3.4125	2.8567	2.8567	4.1344	4.1344
H5	2.8342	2.3921	2.9278	1.0112		1.6267	4.1543	4.5885	4.2913	2.0508	3.4771	2.8309	4.0245	3.0308	2.3167	3.0939	4.3613	3.8594
H6	2.8342	2.9278	2.3921	1.0112	1.6267		4.1543	4.2913	4.5885	2.0508	2.8309	3.4771	3.0308	4.0245	3.0939	2.3167	3.8594	4.3613
N7	1.4706	2.6695	2.6695	3.8260	4.1543	4.1543		1.0145	1.0145	2.4715	2.4159	2.4159	2.6917	2.6917	3.3827	3.3827	2.6300	2.6300
H8	2.0547	2.9545	2.4263	4.0494	4.5885	4.2913	1.0145		1.6223	2.6622	2.6313	3.3150	2.4735	3.6208	4.1842	3.6488	2.9467	3.5774
H9	2.0547	2.4263	2.9545	4.0494	4.2913	4.5885	1.0145	1.6223		2.6622	3.3150	2.6313	3.6208	2.4735	3.6488	4.1842	3.5774	2.9467
C10	1.5469	1.0943	1.0943	1.4560	2.0508	2.0508	2.4715	2.6622	2.6622		2.5301	2.5301	2.7587	2.7587	2.8145	2.8145	3.4776	3.4776
C11	1.5265	3.4594	2.7528	3.1185	3.4771	2.8309	2.4159	2.6313	3.3150	2.5301		2.5059	1.0927	3.4631	2.7690	1.0905	1.0891	2.7463
C12	1.5265	2.7528	3.4594	3.1185	2.8309	3.4771	2.4159	3.3150	2.6313	2.5301	2.5059		3.4631	1.0927	1.0905	2.7690	2.7463	1.0891
H13	2.1699	3.7354	2.5305	3.4125	4.0245	3.0308	2.6917	2.4735	3.6208	2.7587	1.0927	3.4631		4.3096	3.7763	1.7661	1.7662	3.7485
H14	2.1699	2.5305	3.7354	3.4125	3.0308	4.0245	2.6917	3.6208	2.4735	2.7587	3.4631	1.0927	4.3096		1.7661	3.7763	3.7485	1.7662
H15	2.1776	3.1652	3.8141	2.8567	2.3167	3.0939	3.3827	4.1842	3.6488	2.8145	2.7690	1.0905	3.7763	1.7661		2.5852	3.1107	1.7660
H16	2.1776	3.8141	3.1652	2.8567	3.0939	2.3167	3.3827	3.6488	4.1842	2.8145	1.0905	2.7690	1.7661	3.7763	2.5852		1.7660	3.1107
H17	2.1582	4.2843	3.7298	4.1344	4.3613	3.8594	2.6300	2.9467	3.5774	3.4776	1.0891	2.7463	1.7662	3.7485	3.1107	1.7660		2.5365
H18	2.1582	3.7298	4.2843	4.1344	3.8594	4.3613	2.6300	3.5774	2.9467	3.4776	2.7463	1.0891	3.7485	1.7662	1.7660	3.1107	2.5365

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	110.190	C1	N7	H9	110.190
C1	C10	H2	107.891	C1	C10	H3	107.891
C1	C10	N4	118.939	C1	C11	H13	110.789
C1	C11	H16	111.540	C1	C11	H17	110.075
C1	C12	H14	110.789	C1	C12	H15	111.540
C1	C12	H18	110.075	H2	C10	H3	106.345
H2	C10	N4	107.565	H3	C10	N4	107.565
H5	N4	H6	107.093	H5	N4	C10	111.164
H6	N4	C10	111.164	N7	C1	C10	109.956
N7	C1	C11	107.411	N7	C1	C12	107.411
H8	N7	H9	106.175	C10	C1	C11	110.810
C10	C1	C12	110.810	C11	C1	C12	110.324
H13	C11	H16	107.991	H13	C11	H17	108.095
H14	C12	H15	107.991	H14	C12	H18	108.095
H15	C12	H18	108.238	H16	C11	H17	108.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.407
2	H	0.275
3	H	0.275
4	N	-0.530
5	H	0.005
6	H	0.005
7	N	-0.827
8	H	0.040
9	H	0.040
10	C	-0.446
11	C	-1.416
12	C	-1.416
13	H	0.258
14	H	0.258
15	H	0.327
16	H	0.327
17	H	0.209
18	H	0.209

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

	x	y	z	Total
	-0.093	-0.295	0.000	0.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.466	2.740	0.000
y	2.740	-37.062	0.000
z	0.000	0.000	-37.431

Traceless
	x	y	z
x	-12.219	2.740	0.000
y	2.740	6.386	0.000
z	0.000	0.000	5.833

Polar
3z²-r²	11.666
x²-y²	-12.404
xy	2.740
xz	0.000
yz	0.000

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

	x	y	z
x	10.720	-0.347	0.000
y	-0.347	10.442	0.000
z	0.000	0.000	10.099

<r²> (average value of r²) Å²

<r²>	182.478
(<r²>)^1/2	13.508

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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: wB97X-D/aug-cc-pVTZ

States and conformations

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