CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-267.672328
Energy at 298.15K	-267.686954
Nuclear repulsion energy	267.105246

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3424	3304	1.01
2	A	3360	3242	6.07
3	A	3140	3030	35.04
4	A	3107	2998	49.91
5	A	3046	2939	0.28
6	A	3022	2916	41.47
7	A	1717	1657	20.99
8	A	1714	1654	17.63
9	A	1573	1518	11.05
10	A	1566	1511	7.60
11	A	1526	1473	0.27
12	A	1456	1405	13.40
13	A	1390	1341	2.11
14	A	1267	1223	12.76
15	A	1236	1193	16.20
16	A	1083	1045	7.54
17	A	1022	986	1.47
18	A	914	882	15.27
19	A	759	733	51.32
20	A	736	710	234.62
21	A	636	614	235.54
22	A	504	486	31.55
23	A	411	396	17.90
24	A	359	347	2.68
25	A	271	261	2.33
26	A	251	242	3.94
27	A	3526	3402	0.24
28	A	3457	3336	3.38
29	A	3134	3024	0.53
30	A	3104	2995	11.36
31	A	3066	2958	37.49
32	A	3040	2933	37.23
33	A	1554	1499	1.11
34	A	1550	1496	0.36
35	A	1435	1385	19.72
36	A	1421	1371	0.02
37	A	1359	1311	1.71
38	A	1205	1163	0.20
39	A	1070	1033	1.77
40	A	1035	999	1.11
41	A	966	932	0.03
42	A	863	832	0.65
43	A	442	426	0.71
44	A	353	341	20.17
45	A	319	307	10.94
46	A	290	280	79.81
47	A	222	214	0.53
48	A	131	126	1.94

Unscaled Zero Point Vibrational Energy (zpe) 36514.8 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35233.1 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 B3LYP/3-21G

A	B	C
0.14611	0.08441	0.08353

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.438	0.000
H2	1.489	-0.862	0.885
H3	1.489	-0.862	-0.885
N4	0.105	-2.160	0.000
H5	-0.460	-2.297	0.841
H6	-0.460	-2.297	-0.841
N7	0.890	1.632	0.000
H8	1.487	1.645	-0.836
H9	1.487	1.645	0.836
C10	0.838	-0.880	0.000
C11	-0.875	0.513	-1.263
C12	-0.875	0.513	1.263
H13	-0.248	0.489	-2.164
H14	-0.248	0.489	2.164
H15	-1.568	-0.334	1.299
H16	-1.568	-0.334	-1.299
H17	-1.444	1.447	-1.260
H18	-1.444	1.447	1.260

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1659	2.1659	2.6002	2.8979	2.8979	1.4891	2.0894	2.0894	1.5618	1.5385	1.5385	2.1789	2.1789	2.1777	2.1777	2.1661	2.1661
H2	2.1659		1.7696	2.0933	2.4202	2.9719	2.7138	3.0407	2.5073	1.0986	3.4777	2.7612	3.7603	2.5458	3.1296	3.7938	4.3055	3.7519
H3	2.1659	1.7696		2.0933	2.9719	2.4202	2.7138	2.5073	3.0407	1.0986	2.7612	3.4777	2.5458	3.7603	3.7938	3.1296	3.7519	4.3055
N4	2.6002	2.0933	2.0933		1.0219	1.0219	3.8725	4.1331	4.1331	1.4750	3.1148	3.1148	3.4388	3.4388	2.7963	2.7963	4.1228	4.1228
H5	2.8979	2.4202	2.9719	1.0219		1.6810	4.2385	4.7048	4.3959	2.0972	3.5346	2.8717	4.1028	3.0915	2.2999	3.1076	4.4042	3.8935
H6	2.8979	2.9719	2.4202	1.0219	1.6810		4.2385	4.3959	4.7048	2.0972	2.8717	3.5346	3.0915	4.1028	3.1076	2.2999	3.8935	4.4042
N7	1.4891	2.7138	2.7138	3.8725	4.2385	4.2385		1.0275	1.0275	2.5127	2.4419	2.4419	2.6992	2.6992	3.4051	3.4051	2.6591	2.6591
H8	2.0894	3.0407	2.5073	4.1331	4.7048	4.3959	1.0275		1.6722	2.7374	2.6536	3.3565	2.4718	3.6535	4.2198	3.6690	2.9683	3.6092
H9	2.0894	2.5073	3.0407	4.1331	4.3959	4.7048	1.0275	1.6722		2.7374	3.3565	2.6536	3.6535	2.4718	3.6690	4.2198	3.6092	2.9683
C10	1.5618	1.0986	1.0986	1.4750	2.0972	2.0972	2.5127	2.7374	2.7374		2.5438	2.5438	2.7816	2.7816	2.7881	2.7881	3.4944	3.4944
C11	1.5385	3.4777	2.7612	3.1148	3.5346	2.8717	2.4419	2.6536	3.3565	2.5438		2.5261	1.0979	3.4841	2.7862	1.0951	1.0933	2.7502
C12	1.5385	2.7612	3.4777	3.1148	2.8717	3.5346	2.4419	3.3565	2.6536	2.5438	2.5261		3.4841	1.0979	1.0951	2.7862	2.7502	1.0933
H13	2.1789	3.7603	2.5458	3.4388	4.1028	3.0915	2.6992	2.4718	3.6535	2.7816	1.0979	3.4841		4.3282	3.7965	1.7796	1.7788	3.7517
H14	2.1789	2.5458	3.7603	3.4388	3.0915	4.1028	2.6992	3.6535	2.4718	2.7816	3.4841	1.0979	4.3282		1.7796	3.7965	3.7517	1.7788
H15	2.1777	3.1296	3.7938	2.7963	2.2999	3.1076	3.4051	4.2198	3.6690	2.7881	2.7862	1.0951	3.7965	1.7796		2.5984	3.1207	1.7857
H16	2.1777	3.7938	3.1296	2.7963	3.1076	2.2999	3.4051	3.6690	4.2198	2.7881	1.0951	2.7862	1.7796	3.7965	2.5984		1.7857	3.1207
H17	2.1661	4.3055	3.7519	4.1228	4.4042	3.8935	2.6591	2.9683	3.6092	3.4944	1.0933	2.7502	1.7788	3.7517	3.1207	1.7857		2.5209
H18	2.1661	3.7519	4.3055	4.1228	3.8935	4.4042	2.6591	3.6092	2.9683	3.4944	2.7502	1.0933	3.7517	1.7788	1.7857	3.1207	2.5209

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	110.908	C1	N7	H9	110.908
C1	C10	H2	107.722	C1	C10	H3	107.722
C1	C10	N4	117.760	C1	C11	H13	110.360
C1	C11	H16	110.436	C1	C11	H17	109.620
C1	C12	H14	110.360	C1	C12	H15	110.436
C1	C12	H18	109.620	H2	C10	H3	107.288
H2	C10	N4	107.960	H3	C10	N4	107.960
H5	N4	H6	110.675	H5	N4	C10	113.007
H6	N4	C10	113.007	N7	C1	C10	110.862
N7	C1	C11	107.505	N7	C1	C12	107.505
H8	N7	H9	108.924	C10	C1	C11	110.265
C10	C1	C12	110.265	C11	C1	C12	110.366
H13	C11	H16	108.481	H13	C11	H17	108.537
H14	C12	H15	108.481	H14	C12	H18	108.537
H15	C12	H18	109.368	H16	C11	H17	109.368

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	0.001	0.534
2	H	0.182	0.028
3	H	0.182	0.028
4	N	-0.662	-0.963
5	H	0.267	0.372
6	H	0.267	0.372
7	N	-0.637	-0.974
8	H	0.255	0.341
9	H	0.255	0.341
10	C	-0.190	0.121
11	C	-0.506	-0.393
12	C	-0.506	-0.393
13	H	0.173	0.104
14	H	0.173	0.104
15	H	0.168	0.074
16	H	0.168	0.074
17	H	0.205	0.114
18	H	0.205	0.114

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

	x	y	z	Total
	-0.157	-0.139	0.000	0.210
CHELPG
AIM
ESP	-0.190	-0.187	0.000	0.266

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.981	4.949	0.000
y	4.949	-47.228	0.000
z	0.000	0.000	-36.910

Traceless
	x	y	z
x	5.088	4.949	0.000
y	4.949	-10.283	0.000
z	0.000	0.000	5.195

Polar
3z²-r²	10.390
x²-y²	10.248
xy	4.949
xz	0.000
yz	0.000

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

	x	y	z
x	7.597	0.587	0.000
y	0.587	7.773	0.000
z	0.000	0.000	8.072

<r²> (average value of r²) Å²

<r²>	184.768
(<r²>)^1/2	13.593

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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