CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-269.258286
Energy at 298.15K	-269.272949
Nuclear repulsion energy	268.554831

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3384	0.60
2	A	3466	3350	1.73
3	A	3106	3003	44.49
4	A	3084	2981	53.06
5	A	3026	2925	0.30
6	A	3002	2902	45.52
7	A	1661	1605	19.67
8	A	1654	1599	26.96
9	A	1509	1459	8.28
10	A	1505	1454	7.23
11	A	1479	1430	0.84
12	A	1417	1370	10.87
13	A	1373	1327	4.68
14	A	1249	1207	8.19
15	A	1214	1174	18.98
16	A	1091	1055	15.45
17	A	1011	977	0.45
18	A	913	883	54.46
19	A	867	838	170.28
20	A	833	805	163.57
21	A	723	699	19.35
22	A	510	493	11.89
23	A	423	409	8.98
24	A	358	346	0.10
25	A	261	252	1.71
26	A	251	243	3.30
27	A	3582	3463	0.58
28	A	3544	3426	0.20
29	A	3101	2998	0.36
30	A	3081	2978	13.60
31	A	3038	2936	42.71
32	A	3020	2919	42.88
33	A	1495	1445	0.62
34	A	1486	1436	0.05
35	A	1407	1360	5.12
36	A	1394	1347	8.18
37	A	1343	1298	0.58
38	A	1183	1143	0.21
39	A	1054	1018	1.09
40	A	1003	969	0.61
41	A	942	910	0.08
42	A	855	827	0.19
43	A	452	437	2.08
44	A	350	338	12.08
45	A	293	283	0.33
46	A	267	258	64.73
47	A	217	210	0.17
48	A	125	121	0.93

Unscaled Zero Point Vibrational Energy (zpe) 36357.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 35143.4 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/cc-pVTZ

A	B	C
0.14704	0.08499	0.08429

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.436	0.000
H2	1.468	-0.879	0.875
H3	1.468	-0.879	-0.875
N4	0.098	-2.165	0.000
H5	-0.493	-2.260	0.816
H6	-0.493	-2.260	-0.816
N7	0.913	1.593	0.000
H8	1.520	1.563	-0.813
H9	1.520	1.563	0.813
C10	0.811	-0.891	0.000
C11	-0.868	0.539	-1.256
C12	-0.868	0.539	1.256
H13	-0.254	0.492	-2.159
H14	-0.254	0.492	2.159
H15	-1.598	-0.270	1.304
H16	-1.598	-0.270	-1.304
H17	-1.407	1.486	-1.266
H18	-1.407	1.486	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1559	2.1559	2.6028	2.8590	2.8590	1.4746	2.0593	2.0593	1.5548	1.5306	1.5306	2.1746	2.1746	2.1801	2.1801	2.1644	2.1644
H2	2.1559		1.7500	2.0728	2.3990	2.9343	2.6802	2.9684	2.4424	1.0944	3.4655	2.7591	3.7480	2.5477	3.1550	3.8104	4.2940	3.7428
H3	2.1559	1.7500		2.0728	2.9343	2.3990	2.6802	2.4424	2.9684	1.0944	2.7591	3.4655	2.5477	3.7480	3.8104	3.1550	3.7428	4.2940
N4	2.6028	2.0728	2.0728		1.0118	1.0118	3.8458	4.0715	4.0715	1.4598	3.1346	3.1346	3.4414	3.4414	2.8584	2.8584	4.1472	4.1472
H5	2.8590	2.3990	2.9343	1.0118		1.6314	4.1820	4.6167	4.3198	2.0586	3.5025	2.8581	4.0590	3.0710	2.3280	3.1105	4.3817	3.8820
H6	2.8590	2.9343	2.3990	1.0118	1.6314		4.1820	4.3198	4.6167	2.0586	2.8581	3.5025	3.0710	4.0590	3.1105	2.3280	3.8820	4.3817
N7	1.4746	2.6802	2.6802	3.8458	4.1820	4.1820		1.0148	1.0148	2.4864	2.4216	2.4216	2.6904	2.6904	3.3883	3.3883	2.6453	2.6453
H8	2.0593	2.9684	2.4424	4.0715	4.6167	4.3198	1.0148		1.6263	2.6802	2.6357	3.3216	2.4708	3.6232	4.1907	3.6496	2.9626	3.5907
H9	2.0593	2.4424	2.9684	4.0715	4.3198	4.6167	1.0148	1.6263		2.6802	3.3216	2.6357	3.6232	2.4708	3.6496	4.1907	3.5907	2.9626
C10	1.5548	1.0944	1.0944	1.4598	2.0586	2.0586	2.4864	2.6802	2.6802		2.5381	2.5381	2.7760	2.7760	2.8086	2.8086	3.4885	3.4885
C11	1.5306	3.4655	2.7591	3.1346	3.5025	2.8581	2.4216	2.6357	3.3216	2.5381		2.5125	1.0930	3.4704	2.7827	1.0905	1.0895	2.7471
C12	1.5306	2.7591	3.4655	3.1346	2.8581	3.5025	2.4216	3.3216	2.6357	2.5381	2.5125		3.4704	1.0930	1.0905	2.7827	2.7471	1.0895
H13	2.1746	3.7480	2.5477	3.4414	4.0590	3.0710	2.6904	2.4708	3.6232	2.7760	1.0930	3.4704		4.3180	3.7922	1.7654	1.7654	3.7479
H14	2.1746	2.5477	3.7480	3.4414	3.0710	4.0590	2.6904	3.6232	2.4708	2.7760	3.4704	1.0930	4.3180		1.7654	3.7922	3.7479	1.7654
H15	2.1801	3.1550	3.8104	2.8584	2.3280	3.1105	3.3883	4.1907	3.6496	2.8086	2.7827	1.0905	3.7922	1.7654		2.6086	3.1184	1.7668
H16	2.1801	3.8104	3.1550	2.8584	3.1105	2.3280	3.3883	3.6496	4.1907	2.8086	1.0905	2.7827	1.7654	3.7922	2.6086		1.7668	3.1184
H17	2.1644	4.2940	3.7428	4.1472	4.3817	3.8820	2.6453	2.9626	3.5907	3.4885	1.0895	2.7471	1.7654	3.7479	3.1184	1.7668		2.5312
H18	2.1644	3.7428	4.2940	4.1472	3.8820	4.3817	2.6453	3.5907	2.9626	3.4885	2.7471	1.0895	3.7479	1.7654	1.7668	3.1184	2.5312

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	110.262	C1	N7	H9	110.262
C1	C10	H2	107.667	C1	C10	H3	107.667
C1	C10	N4	119.369	C1	C11	H13	110.863
C1	C11	H16	111.447	C1	C11	H17	110.255
C1	C12	H14	110.863	C1	C12	H15	111.447
C1	C12	H18	110.255	H2	C10	H3	106.169
H2	C10	N4	107.630	H3	C10	N4	107.630
H5	N4	H6	107.449	H5	N4	C10	111.513
H6	N4	C10	111.513	N7	C1	C10	110.295
N7	C1	C11	107.363	N7	C1	C12	107.363
H8	N7	H9	106.508	C10	C1	C11	110.695
C10	C1	C12	110.695	C11	C1	C12	110.320
H13	C11	H16	107.900	H13	C11	H17	107.976
H14	C12	H15	107.900	H14	C12	H18	107.976
H15	C12	H18	108.280	H16	C11	H17	108.280

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken	ESP
1	C	0.190	0.510
2	H	0.081	-0.012
3	H	0.081	-0.012
4	N	-0.333	-0.857
5	H	0.130	0.321
6	H	0.130	0.321
7	N	-0.332	-0.879
8	H	0.118	0.290
9	H	0.118	0.290
10	C	-0.099	0.204
11	C	-0.303	-0.260
12	C	-0.303	-0.260
13	H	0.085	0.074
14	H	0.085	0.074
15	H	0.074	0.024
16	H	0.074	0.024
17	H	0.101	0.074
18	H	0.101	0.074

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

	x	y	z	Total
	-0.249	-0.093	0.000	0.265
CHELPG
AIM
ESP	-0.299	-0.143	0.000	0.331

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.217	4.103	0.000
y	4.103	-48.051	0.000
z	0.000	0.000	-37.923

Traceless
	x	y	z
x	4.770	4.103	0.000
y	4.103	-9.981	0.000
z	0.000	0.000	5.211

Polar
3z²-r²	10.421
x²-y²	9.834
xy	4.103
xz	0.000
yz	0.000

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

	x	y	z
x	9.734	0.183	0.000
y	0.183	10.031	0.000
z	0.000	0.000	9.805

<r²> (average value of r²) Å²

<r²>	184.076
(<r²>)^1/2	13.567

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

using model chemistry: B3LYP/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: B3LYP/cc-pVTZ

States and conformations

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