CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-269.107704
Energy at 298.15K	-269.121901
Nuclear repulsion energy	266.024514

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3435	1.05
2	A	3511	3375	2.01
3	A	3149	3027	62.55
4	A	3119	2998	78.61
5	A	3036	2918	0.70
6	A	3025	2908	57.14
7	A	1682	1617	74.98
8	A	1681	1616	1.84
9	A	1528	1469	17.48
10	A	1525	1466	10.68
11	A	1493	1435	1.33
12	A	1433	1378	18.91
13	A	1382	1329	0.91
14	A	1263	1214	20.41
15	A	1236	1188	21.95
16	A	1114	1071	32.99
17	A	1008	969	1.26
18	A	917	881	7.00
19	A	747	718	8.22
20	A	632	608	294.98
21	A	548	527	104.27
22	A	466	448	219.80
23	A	415	399	67.10
24	A	355	341	0.97
25	A	253	243	4.84
26	A	240	230	2.59
27	A	3702	3558	1.97
28	A	3636	3495	0.02
29	A	3142	3020	1.23
30	A	3115	2994	24.98
31	A	3083	2963	45.72
32	A	3029	2911	59.64
33	A	1514	1455	2.93
34	A	1507	1449	0.09
35	A	1417	1362	29.92
36	A	1393	1339	0.70
37	A	1332	1280	1.85
38	A	1158	1113	0.22
39	A	1040	999	1.58
40	A	1008	968	0.19
41	A	954	917	0.69
42	A	852	819	2.06
43	A	447	429	1.28
44	A	341	328	10.83
45	A	275	265	1.60
46	A	245	235	95.72
47	A	204	196	0.02
48	A	112	107	0.73

Unscaled Zero Point Vibrational Energy (zpe) 36417.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35004.6 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 B3LYP/LANL2DZ

A	B	C
0.14472	0.08346	0.08260

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.443	0.000
H2	1.481	-0.889	0.882
H3	1.481	-0.889	-0.882
N4	0.082	-2.165	0.000
H5	-0.422	-2.396	0.849
H6	-0.422	-2.396	-0.849
N7	0.925	1.606	0.000
H8	1.489	1.691	-0.844
H9	1.489	1.691	0.844
C10	0.823	-0.899	0.000
C11	-0.876	0.538	-1.267
C12	-0.876	0.538	1.267
H13	-0.258	0.494	-2.177
H14	-0.258	0.494	2.177
H15	-1.601	-0.285	1.309
H16	-1.601	-0.285	-1.309
H17	-1.424	1.486	-1.275
H18	-1.424	1.486	1.275

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1784	2.1784	2.6096	2.9929	2.9929	1.4856	2.1181	2.1181	1.5743	1.5434	1.5434	2.1927	2.1927	2.1924	2.1924	2.1774	2.1774
H2	2.1784		1.7646	2.0894	2.4276	2.9816	2.7039	3.1040	2.5799	1.1008	3.4943	2.7816	3.7810	2.5716	3.1689	3.8292	4.3281	3.7728
H3	2.1784	1.7646		2.0894	2.9816	2.4276	2.7039	2.5799	3.1040	1.1008	2.7816	3.4943	2.5716	3.7810	3.8292	3.1689	3.7728	4.3281
N4	2.6096	2.0894	2.0894		1.0138	1.0138	3.8642	4.1907	4.1907	1.4669	3.1352	3.1352	3.4536	3.4536	2.8424	2.8424	4.1505	4.1505
H5	2.9929	2.4276	2.9816	1.0138		1.6982	4.3066	4.8185	4.5112	2.1236	3.6456	2.9976	4.1875	3.1846	2.4607	3.2407	4.5371	4.0318
H6	2.9929	2.9816	2.4276	1.0138	1.6982		4.3066	4.5112	4.8185	2.1236	2.9976	3.6456	3.1846	4.1875	3.2407	2.4607	4.0318	4.5371
N7	1.4856	2.7039	2.7039	3.8642	4.3066	4.3066		1.0189	1.0189	2.5072	2.4472	2.4472	2.7154	2.7154	3.4157	3.4157	2.6749	2.6749
H8	2.1181	3.1040	2.5799	4.1907	4.8185	4.5112	1.0189		1.6883	2.8044	2.6647	3.3734	2.5020	3.6892	4.2528	3.6966	2.9516	3.6078
H9	2.1181	2.5799	3.1040	4.1907	4.5112	4.8185	1.0189	1.6883		2.8044	3.3734	2.6647	3.6892	2.5020	3.6966	4.2528	3.6078	2.9516
C10	1.5743	1.1008	1.1008	1.4669	2.1236	2.1236	2.5072	2.8044	2.8044		2.5604	2.5604	2.8016	2.8016	2.8219	2.8219	3.5162	3.5162
C11	1.5434	3.4943	2.7816	3.1352	3.6456	2.9976	2.4472	2.6647	3.3734	2.5604		2.5347	1.1003	3.4994	2.8004	1.0973	1.0957	2.7681
C12	1.5434	2.7816	3.4943	3.1352	2.9976	3.6456	2.4472	3.3734	2.6647	2.5604	2.5347		3.4994	1.1003	1.0973	2.8004	2.7681	1.0957
H13	2.1927	3.7810	2.5716	3.4536	4.1875	3.1846	2.7154	2.5020	3.6892	2.8016	1.1003	3.4994		4.3538	3.8163	1.7781	1.7769	3.7758
H14	2.1927	2.5716	3.7810	3.4536	3.1846	4.1875	2.7154	3.6892	2.5020	2.8016	3.4994	1.1003	4.3538		1.7781	3.8163	3.7758	1.7769
H15	2.1924	3.1689	3.8292	2.8424	2.4607	3.2407	3.4157	4.2528	3.6966	2.8219	2.8004	1.0973	3.8163	1.7781		2.6189	3.1381	1.7807
H16	2.1924	3.8292	3.1689	2.8424	3.2407	2.4607	3.4157	3.6966	4.2528	2.8219	1.0973	2.8004	1.7781	3.8163	2.6189		1.7807	3.1381
H17	2.1774	4.3281	3.7728	4.1505	4.5371	4.0318	2.6749	2.9516	3.6078	3.5162	1.0957	2.7681	1.7769	3.7758	3.1381	1.7807		2.5495
H18	2.1774	3.7728	4.3281	4.1505	4.0318	4.5371	2.6749	3.6078	2.9516	3.5162	2.7681	1.0957	3.7758	1.7769	1.7807	3.1381	2.5495

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	114.199	C1	N7	H9	114.199
C1	C10	H2	107.719	C1	C10	H3	107.719
C1	C10	N4	118.161	C1	C11	H13	110.966
C1	C11	H16	111.117	C1	C11	H17	110.030
C1	C12	H14	110.966	C1	C12	H15	111.117
C1	C12	H18	110.030	H2	C10	H3	106.543
H2	C10	N4	108.072	H3	C10	N4	108.072
H5	N4	H6	113.754	H5	N4	C10	116.561
H6	N4	C10	116.561	N7	C1	C10	110.008
N7	C1	C11	107.768	N7	C1	C12	107.768
H8	N7	H9	111.882	C10	C1	C11	110.414
C10	C1	C12	110.414	C11	C1	C12	110.394
H13	C11	H16	108.023	H13	C11	H17	108.024
H14	C12	H15	108.023	H14	C12	H18	108.024
H15	C12	H18	108.582	H16	C11	H17	108.582

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.347
2	H	0.184
3	H	0.184
4	N	-0.583
5	H	0.269
6	H	0.269
7	N	-0.601
8	H	0.252
9	H	0.252
10	C	-0.389
11	C	-0.682
12	C	-0.682
13	H	0.184
14	H	0.184
15	H	0.183
16	H	0.183
17	H	0.224
18	H	0.224

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

	x	y	z	Total
	-0.179	-0.233	0.000	0.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.310	5.468	0.000
y	5.468	-46.665	0.000
z	0.000	0.000	-36.497

Traceless
	x	y	z
x	4.271	5.468	0.000
y	5.468	-9.761	0.000
z	0.000	0.000	5.491

Polar
3z²-r²	10.981
x²-y²	9.355
xy	5.468
xz	0.000
yz	0.000

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

	x	y	z
x	7.956	0.487	0.000
y	0.487	8.452	0.000
z	0.000	0.000	8.466

<r²> (average value of r²) Å²

<r²>	186.935
(<r²>)^1/2	13.672

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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