CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVTZ

	hartrees
Energy at 0K	-269.095279
Energy at 298.15K	-269.109836
Nuclear repulsion energy	270.611438

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 B1B95/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3389	0.51
2	A	3504	3353	1.23
3	A	3143	3008	40.30
4	A	3119	2985	48.59
5	A	3049	2918	1.21
6	A	3027	2897	47.73
7	A	1659	1588	19.36
8	A	1648	1577	30.48
9	A	1505	1441	7.91
10	A	1497	1433	8.49
11	A	1473	1409	1.04
12	A	1411	1351	12.75
13	A	1365	1307	4.23
14	A	1267	1213	7.43
15	A	1229	1176	21.25
16	A	1122	1074	20.21
17	A	1018	975	0.05
18	A	934	894	27.07
19	A	878	841	174.33
20	A	827	792	160.84
21	A	734	703	35.62
22	A	503	481	12.88
23	A	412	394	10.99
24	A	344	330	0.06
25	A	254	243	2.79
26	A	247	236	3.55
27	A	3628	3472	1.26
28	A	3588	3434	0.04
29	A	3139	3005	0.33
30	A	3117	2983	12.73
31	A	3069	2937	37.75
32	A	3045	2914	45.41
33	A	1492	1428	0.52
34	A	1478	1415	0.03
35	A	1413	1352	6.48
36	A	1385	1326	9.51
37	A	1344	1286	0.00
38	A	1176	1126	0.19
39	A	1055	1010	1.02
40	A	995	952	0.48
41	A	941	900	0.29
42	A	854	817	0.26
43	A	436	417	3.38
44	A	342	328	9.92
45	A	282	270	0.17
46	A	256	245	63.63
47	A	211	202	3.63
48	A	116	111	1.09

Unscaled Zero Point Vibrational Energy (zpe) 36534.5 cm^-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 34967.2 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 B1B95/cc-pVTZ

A	B	C
0.14914	0.08669	0.08597

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

Geometric Data calculated at B1B95/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.370	0.225	0.000
H2	1.496	0.811	0.874
H3	1.496	0.811	-0.874
N4	1.883	-1.020	0.000
H5	1.651	-1.571	0.813
H6	1.651	-1.571	-0.813
N7	-0.894	1.590	0.000
H8	-0.552	2.090	-0.810
H9	-0.552	2.090	0.810
C10	1.170	0.241	0.000
C11	-0.894	-0.468	-1.247
C12	-0.894	-0.468	1.247
H13	-0.540	0.037	-2.147
H14	-0.540	0.037	2.147
H15	-0.567	-1.505	1.291
H16	-0.567	-1.505	-1.291
H17	-1.981	-0.451	-1.256
H18	-1.981	-0.451	1.256

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1420	2.1420	2.5743	2.8233	2.8233	1.4620	2.0416	2.0416	1.5407	1.5195	1.5195	2.1615	2.1615	2.1673	2.1673	2.1518	2.1518
H2	2.1420		1.7474	2.0657	2.3877	2.9227	2.6610	2.9434	2.4148	1.0928	3.4413	2.7359	3.7235	2.5224	3.1289	3.7816	4.2682	3.7185
H3	2.1420	1.7474		2.0657	2.9227	2.3877	2.6610	2.4148	2.9434	1.0928	2.7359	3.4413	2.5224	3.7235	3.7816	3.1289	3.7185	4.2682
N4	2.5743	2.0657	2.0657		1.0088	1.0088	3.8111	4.0321	4.0321	1.4484	3.0938	3.0938	3.4051	3.4051	2.8107	2.8107	4.1029	4.1029
H5	2.8233	2.3877	2.9227	1.0088		1.6258	4.1387	4.5704	4.2724	2.0429	3.4550	2.8077	4.0179	3.0271	2.2693	3.0572	4.3277	3.8268
H6	2.8233	2.9227	2.3877	1.0088	1.6258		4.1387	4.2724	4.5704	2.0429	2.8077	3.4550	3.0271	4.0179	3.0572	2.2693	3.8268	4.3277
N7	1.4620	2.6610	2.6610	3.8111	4.1387	4.1387		1.0120	1.0120	2.4663	2.4058	2.4058	2.6730	2.6730	3.3692	3.3692	2.6314	2.6314
H8	2.0416	2.9434	2.4148	4.0321	4.5704	4.2724	1.0120		1.6208	2.6537	2.6172	3.3002	2.4496	3.5999	4.1640	3.6270	2.9493	3.5736
H9	2.0416	2.4148	2.9434	4.0321	4.2724	4.5704	1.0120	1.6208		2.6537	3.3002	2.6172	3.5999	2.4496	3.6270	4.1640	3.5736	2.9493
C10	1.5407	1.0928	1.0928	1.4484	2.0429	2.0429	2.4663	2.6537	2.6537		2.5137	2.5137	2.7521	2.7521	2.7803	2.7803	3.4626	3.4626
C11	1.5195	3.4413	2.7359	3.0938	3.4550	2.8077	2.4058	2.6172	3.3002	2.5137		2.4936	1.0909	3.4490	2.7609	1.0887	1.0873	2.7290
C12	1.5195	2.7359	3.4413	3.0938	2.8077	3.4550	2.4058	3.3002	2.6172	2.5137	2.4936		3.4490	1.0909	1.0887	2.7609	2.7290	1.0873
H13	2.1615	3.7235	2.5224	3.4051	4.0179	3.0271	2.6730	2.4496	3.5999	2.7521	1.0909	3.4490		4.2933	3.7675	1.7638	1.7632	3.7277
H14	2.1615	2.5224	3.7235	3.4051	3.0271	4.0179	2.6730	3.5999	2.4496	2.7521	3.4490	1.0909	4.2933		1.7638	3.7675	3.7277	1.7632
H15	2.1673	3.1289	3.7816	2.8107	2.2693	3.0572	3.3692	4.1640	3.6270	2.7803	2.7609	1.0887	3.7675	1.7638		2.5814	3.0984	1.7647
H16	2.1673	3.7816	3.1289	2.8107	3.0572	2.2693	3.3692	3.6270	4.1640	2.7803	1.0887	2.7609	1.7638	3.7675	2.5814		1.7647	3.0984
H17	2.1518	4.2682	3.7185	4.1029	4.3277	3.8268	2.6314	2.9493	3.5736	3.4626	1.0873	2.7290	1.7632	3.7277	3.0984	1.7647		2.5125
H18	2.1518	3.7185	4.2682	4.1029	3.8268	4.3277	2.6314	3.5736	2.9493	3.4626	2.7290	1.0873	3.7277	1.7632	1.7647	3.0984	2.5125

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	109.884	C1	N7	H9	109.884
C1	C10	H2	107.631	C1	C10	H3	107.631
C1	C10	N4	118.878	C1	C11	H13	110.727
C1	C11	H16	111.324	C1	C11	H17	110.168
C1	C12	H14	110.727	C1	C12	H15	111.324
C1	C12	H18	110.168	H2	C10	H3	106.157
H2	C10	N4	107.937	H3	C10	N4	107.937
H5	N4	H6	107.378	H5	N4	C10	111.231
H6	N4	C10	111.231	N7	C1	C10	110.416
N7	C1	C11	107.578	N7	C1	C12	107.578
H8	N7	H9	106.403	C10	C1	C11	110.453
C10	C1	C12	110.453	C11	C1	C12	110.280
H13	C11	H16	108.045	H13	C11	H17	108.089
H14	C12	H15	108.045	H14	C12	H18	108.089
H15	C12	H18	108.384	H16	C11	H17	108.384

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.074
2	H	0.117
3	H	0.117
4	N	-0.362
5	H	0.151
6	H	0.151
7	N	-0.340
8	H	0.141
9	H	0.141
10	C	-0.157
11	C	-0.372
12	C	-0.372
13	H	0.119
14	H	0.119
15	H	0.105
16	H	0.105
17	H	0.131
18	H	0.131

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

	x	y	z	Total
	-0.053	-0.249	0.000	0.254
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.508	2.460	0.000
y	2.460	-36.741	0.000
z	0.000	0.000	-37.423

Traceless
	x	y	z
x	-11.426	2.460	0.000
y	2.460	6.225	0.000
z	0.000	0.000	5.201

Polar
3z²-r²	10.403
x²-y²	-11.767
xy	2.460
xz	0.000
yz	0.000

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

	x	y	z
x	9.637	-0.203	0.000
y	-0.203	9.836	0.000
z	0.000	0.000	9.677

<r²> (average value of r²) Å²

<r²>	180.901
(<r²>)^1/2	13.450

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

using model chemistry: B1B95/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: B1B95/cc-pVTZ

States and conformations

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