CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-267.270813
Energy at 298.15K	-267.285490
Nuclear repulsion energy	268.145941

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3442	3.22
2	A	3773	3396	0.56
3	A	3303	2973	88.45
4	A	3273	2945	105.43
5	A	3207	2886	53.57
6	A	3192	2872	18.73
7	A	1827	1644	93.01
8	A	1826	1643	5.62
9	A	1657	1491	13.95
10	A	1652	1487	9.25
11	A	1631	1468	1.78
12	A	1570	1412	13.10
13	A	1514	1363	1.91
14	A	1384	1245	17.11
15	A	1354	1218	29.20
16	A	1192	1073	43.60
17	A	1099	989	3.19
18	A	1007	906	6.03
19	A	795	715	9.99
20	A	656	590	365.60
21	A	582	524	42.77
22	A	471	424	164.83
23	A	442	398	235.72
24	A	386	348	1.87
25	A	279	251	4.61
26	A	265	239	2.88
27	A	3958	3562	8.63
28	A	3899	3508	2.30
29	A	3295	2966	0.80
30	A	3269	2942	48.09
31	A	3256	2930	38.77
32	A	3187	2868	90.07
33	A	1642	1477	3.02
34	A	1636	1472	0.02
35	A	1553	1397	20.06
36	A	1511	1360	2.02
37	A	1445	1301	1.64
38	A	1253	1128	0.68
39	A	1123	1011	1.40
40	A	1097	988	0.12
41	A	1036	932	0.07
42	A	922	829	1.67
43	A	476	429	2.01
44	A	364	328	5.56
45	A	285	257	1.51
46	A	250	225	91.58
47	A	226	203	2.15
48	A	127	114	0.61

Unscaled Zero Point Vibrational Energy (zpe) 38985.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 35083.1 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 HF/LANL2DZ

A	B	C
0.14664	0.08472	0.08381

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

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.435	0.000
H2	1.475	-0.879	0.870
H3	1.475	-0.879	-0.870
N4	0.086	-2.143	0.000
H5	-0.375	-2.417	0.838
H6	-0.375	-2.417	-0.838
N7	0.913	1.590	0.000
H8	1.446	1.730	-0.833
H9	1.446	1.730	0.833
C10	0.825	-0.889	0.000
C11	-0.874	0.531	-1.261
C12	-0.874	0.531	1.261
H13	-0.265	0.485	-2.160
H14	-0.265	0.485	2.160
H15	-1.596	-0.277	1.303
H16	-1.596	-0.277	-1.303
H17	-1.410	1.472	-1.267
H18	-1.410	1.472	1.267

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1580	2.1580	2.5790	2.9955	2.9955	1.4723	2.1125	2.1125	1.5593	1.5372	1.5372	2.1772	2.1772	2.1794	2.1794	2.1608	2.1608
H2	2.1580		1.7395	2.0694	2.4054	2.9499	2.6773	3.1158	2.6094	1.0855	3.4705	2.7673	3.7512	2.5604	3.1590	3.8093	4.2911	3.7424
H3	2.1580	1.7395		2.0694	2.9499	2.4054	2.6773	2.6094	3.1158	1.0855	2.7673	3.4705	2.5604	3.7512	3.8093	3.1590	3.7424	4.2911
N4	2.5790	2.0694	2.0694		0.9950	0.9950	3.8233	4.1884	4.1884	1.4562	3.1082	3.1082	3.4204	3.4204	2.8299	2.8299	4.1121	4.1121
H5	2.9955	2.4054	2.9499	0.9950		1.6765	4.2910	4.8273	4.5286	2.1163	3.6527	3.0191	4.1744	3.1909	2.5072	3.2639	4.5412	4.0465
H6	2.9955	2.9499	2.4054	0.9950	1.6765		4.2910	4.5286	4.8273	2.1163	3.0191	3.6527	3.1909	4.1744	3.2639	2.5072	4.0465	4.5412
N7	1.4723	2.6773	2.6773	3.8233	4.2910	4.2910		0.9991	0.9991	2.4798	2.4300	2.4300	2.6972	2.6972	3.3874	3.3874	2.6486	2.6486
H8	2.1125	3.1158	2.6094	4.1884	4.8273	4.5286	0.9991		1.6667	2.8169	2.6463	3.3475	2.4976	3.6659	4.2238	3.6741	2.9000	3.5544
H9	2.1125	2.6094	3.1158	4.1884	4.5286	4.8273	0.9991	1.6667		2.8169	3.3475	2.6463	3.6659	2.4976	3.6741	4.2238	3.5544	2.9000
C10	1.5593	1.0855	1.0855	1.4562	2.1163	2.1163	2.4798	2.8169	2.8169		2.5480	2.5480	2.7828	2.7828	2.8166	2.8166	3.4888	3.4888
C11	1.5372	3.4705	2.7673	3.1082	3.6527	3.0191	2.4300	2.6463	3.3475	2.5480		2.5216	1.0872	3.4752	2.7828	1.0838	1.0827	2.7500
C12	1.5372	2.7673	3.4705	3.1082	3.0191	3.6527	2.4300	3.3475	2.6463	2.5480	2.5216		3.4752	1.0872	1.0838	2.7828	2.7500	1.0827
H13	2.1772	3.7512	2.5604	3.4204	4.1744	3.1909	2.6972	2.4976	3.6659	2.7828	1.0872	3.4752		4.3208	3.7873	1.7570	1.7552	3.7457
H14	2.1772	2.5604	3.7512	3.4204	3.1909	4.1744	2.6972	3.6659	2.4976	2.7828	3.4752	1.0872	4.3208		1.7570	3.7873	3.7457	1.7552
H15	2.1794	3.1590	3.8093	2.8299	2.5072	3.2639	3.3874	4.2238	3.6741	2.8166	2.7828	1.0838	3.7873	1.7570		2.6051	3.1136	1.7586
H16	2.1794	3.8093	3.1590	2.8299	3.2639	2.5072	3.3874	3.6741	4.2238	2.8166	1.0838	2.7828	1.7570	3.7873	2.6051		1.7586	3.1136
H17	2.1608	4.2911	3.7424	4.1121	4.5412	4.0465	2.6486	2.9000	3.5544	3.4888	1.0827	2.7500	1.7552	3.7457	3.1136	1.7586		2.5342
H18	2.1608	3.7424	4.2911	4.1121	4.0465	4.5412	2.6486	3.5544	2.9000	3.4888	2.7500	1.0827	3.7457	1.7552	1.7586	3.1136	2.5342

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	116.151	C1	N7	H9	116.151
C1	C10	H2	108.023	C1	C10	H3	108.023
C1	C10	N4	117.532	C1	C11	H13	110.949
C1	C11	H16	111.327	C1	C11	H17	109.910
C1	C12	H14	110.949	C1	C12	H15	111.327
C1	C12	H18	109.910	H2	C10	H3	106.503
H2	C10	N4	108.125	H3	C10	N4	108.125
H5	N4	H6	114.807	H5	N4	C10	118.173
H6	N4	C10	118.173	N7	C1	C10	109.727
N7	C1	C11	107.667	N7	C1	C12	107.667
H8	N7	H9	113.048	C10	C1	C11	110.738
C10	C1	C12	110.738	C11	C1	C12	110.203
H13	C11	H16	108.054	H13	C11	H17	107.973
H14	C12	H15	108.054	H14	C12	H18	107.973
H15	C12	H18	108.525	H16	C11	H17	108.525

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.363
2	H	0.162
3	H	0.162
4	N	-0.780
5	H	0.314
6	H	0.314
7	N	-0.789
8	H	0.299
9	H	0.299
10	C	-0.210
11	C	-0.590
12	C	-0.590
13	H	0.159
14	H	0.159
15	H	0.163
16	H	0.163
17	H	0.202
18	H	0.202

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

	x	y	z	Total
	-0.123	-0.264	0.000	0.291
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.321	5.279	0.000
y	5.279	-46.888	0.000
z	0.000	0.000	-37.087

Traceless
	x	y	z
x	3.667	5.279	0.000
y	5.279	-9.184	0.000
z	0.000	0.000	5.518

Polar
3z²-r²	11.035
x²-y²	8.568
xy	5.279
xz	0.000
yz	0.000

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

	x	y	z
x	7.432	0.496	0.000
y	0.496	7.767	0.000
z	0.000	0.000	7.994

<r²> (average value of r²) Å²

<r²>	185.203
(<r²>)^1/2	13.609

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

using model chemistry: HF/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: HF/LANL2DZ

States and conformations

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