CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-267.272050
Energy at 298.15K	-267.286746
Nuclear repulsion energy	268.168460

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3442	3.24
2	A	3772	3396	0.63
3	A	3302	2973	86.48
4	A	3272	2946	103.17
5	A	3206	2886	52.26
6	A	3191	2873	18.96
7	A	1827	1645	95.68
8	A	1826	1644	3.09
9	A	1657	1492	14.19
10	A	1653	1488	9.22
11	A	1631	1469	1.79
12	A	1569	1413	13.27
13	A	1514	1363	1.89
14	A	1383	1246	17.25
15	A	1354	1219	29.28
16	A	1192	1073	43.04
17	A	1099	990	3.16
18	A	1007	906	6.01
19	A	795	716	10.49
20	A	657	592	367.58
21	A	584	526	49.08
22	A	477	429	209.65
23	A	445	401	178.69
24	A	386	348	1.73
25	A	279	251	4.19
26	A	265	239	3.08
27	A	3955	3561	8.64
28	A	3897	3509	2.44
29	A	3294	2966	0.77
30	A	3268	2942	45.53
31	A	3254	2930	39.49
32	A	3186	2868	88.47
33	A	1642	1478	3.05
34	A	1636	1473	0.01
35	A	1552	1398	20.34
36	A	1512	1361	2.03
37	A	1445	1302	1.69
38	A	1254	1129	0.66
39	A	1124	1012	1.40
40	A	1098	988	0.12
41	A	1036	932	0.08
42	A	922	830	1.64
43	A	476	429	1.98
44	A	364	328	5.79
45	A	287	258	1.90
46	A	251	226	91.80
47	A	227	205	1.95
48	A	127	115	0.62

Unscaled Zero Point Vibrational Energy (zpe) 38985.8 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 35102.8 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/SDD

A	B	C
0.14667	0.08473	0.08384

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

Geometric Data calculated at HF/SDD

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	0.087	-2.143	0.000
H5	-0.376	-2.414	0.838
H6	-0.376	-2.414	-0.838
N7	0.912	1.590	0.000
H8	1.445	1.730	-0.833
H9	1.445	1.730	0.833
C10	0.826	-0.888	0.000
C11	-0.875	0.530	-1.260
C12	-0.875	0.530	1.260
H13	-0.266	0.485	-2.160
H14	-0.266	0.485	2.160
H15	-1.596	-0.278	1.302
H16	-1.596	-0.278	-1.302
H17	-1.410	1.471	-1.267
H18	-1.410	1.471	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		2.1581	2.1581	2.5794	2.9930	2.9930	1.4721	2.1119	2.1119	1.5595	1.5371	1.5371	2.1769	2.1769	2.1792	2.1792	2.1604	2.1604
H2	2.1581		1.7396	2.0694	2.4053	2.9497	2.6772	3.1152	2.6086	1.0855	3.4703	2.7672	3.7509	2.5600	3.1588	3.8089	4.2908	3.7422
H3	2.1581	1.7396		2.0694	2.9497	2.4053	2.6772	2.6086	3.1152	1.0855	2.7672	3.4703	2.5600	3.7509	3.8089	3.1588	3.7422	4.2908
N4	2.5794	2.0694	2.0694		0.9951	0.9951	3.8234	4.1878	4.1878	1.4562	3.1081	3.1081	3.4200	3.4200	2.8297	2.8297	4.1120	4.1120
H5	2.9930	2.4053	2.9497	0.9951		1.6760	4.2888	4.8249	4.5261	2.1153	3.6494	3.0155	4.1716	3.1878	2.5031	3.2602	4.5376	4.0427
H6	2.9930	2.9497	2.4053	0.9951	1.6760		4.2888	4.5261	4.8249	2.1153	3.0155	3.6494	3.1878	4.1716	3.2602	2.5031	4.0427	4.5376
N7	1.4721	2.6772	2.6772	3.8234	4.2888	4.2888		0.9991	0.9991	2.4798	2.4300	2.4300	2.6972	2.6972	3.3873	3.3873	2.6484	2.6484
H8	2.1119	3.1152	2.6086	4.1878	4.8249	4.5261	0.9991		1.6668	2.8163	2.6462	3.3473	2.4974	3.6658	4.2234	3.6738	2.9000	3.5543
H9	2.1119	2.6086	3.1152	4.1878	4.5261	4.8249	0.9991	1.6668		2.8163	3.3473	2.6462	3.6658	2.4974	3.6738	4.2234	3.5543	2.9000
C10	1.5595	1.0855	1.0855	1.4562	2.1153	2.1153	2.4798	2.8163	2.8163		2.5478	2.5478	2.7825	2.7825	2.8163	2.8163	3.4886	3.4886
C11	1.5371	3.4703	2.7672	3.1081	3.6494	3.0155	2.4300	2.6462	3.3473	2.5478		2.5209	1.0872	3.4745	2.7817	1.0838	1.0827	2.7493
C12	1.5371	2.7672	3.4703	3.1081	3.0155	3.6494	2.4300	3.3473	2.6462	2.5478	2.5209		3.4745	1.0872	1.0838	2.7817	2.7493	1.0827
H13	2.1769	3.7509	2.5600	3.4200	4.1716	3.1878	2.6972	2.4974	3.6658	2.7825	1.0872	3.4745		4.3201	3.7862	1.7570	1.7553	3.7450
H14	2.1769	2.5600	3.7509	3.4200	3.1878	4.1716	2.6972	3.6658	2.4974	2.7825	3.4745	1.0872	4.3201		1.7570	3.7862	3.7450	1.7553
H15	2.1792	3.1588	3.8089	2.8297	2.5031	3.2602	3.3873	4.2234	3.6738	2.8163	2.7817	1.0838	3.7862	1.7570		2.6036	3.1127	1.7587
H16	2.1792	3.8089	3.1588	2.8297	3.2602	2.5031	3.3873	3.6738	4.2234	2.8163	1.0838	2.7817	1.7570	3.7862	2.6036		1.7587	3.1127
H17	2.1604	4.2908	3.7422	4.1120	4.5376	4.0427	2.6484	2.9000	3.5543	3.4886	1.0827	2.7493	1.7553	3.7450	3.1127	1.7587		2.5333
H18	2.1604	3.7422	4.2908	4.1120	4.0427	4.5376	2.6484	3.5543	2.9000	3.4886	2.7493	1.0827	3.7450	1.7553	1.7587	3.1127	2.5333

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	116.118	C1	N7	H9	116.118
C1	C10	H2	108.010	C1	C10	H3	108.010
C1	C10	N4	117.547	C1	C11	H13	110.936
C1	C11	H16	111.328	C1	C11	H17	109.895
C1	C12	H14	110.936	C1	C12	H15	111.328
C1	C12	H18	109.895	H2	C10	H3	106.513
H2	C10	N4	108.125	H3	C10	N4	108.125
H5	N4	H6	114.737	H5	N4	C10	118.070
H6	N4	C10	118.070	N7	C1	C10	109.734
N7	C1	C11	107.690	N7	C1	C12	107.690
H8	N7	H9	113.059	C10	C1	C11	110.727
C10	C1	C12	110.727	C11	C1	C12	110.175
H13	C11	H16	108.061	H13	C11	H17	107.981
H14	C12	H15	108.061	H14	C12	H18	107.981
H15	C12	H18	108.536	H16	C11	H17	108.536

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.371
2	H	0.166
3	H	0.166
4	N	-0.781
5	H	0.315
6	H	0.315
7	N	-0.791
8	H	0.300
9	H	0.300
10	C	-0.222
11	C	-0.607
12	C	-0.607
13	H	0.163
14	H	0.163
15	H	0.167
16	H	0.167
17	H	0.207
18	H	0.207

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

	x	y	z	Total
	-0.132	-0.251	0.000	0.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.296	5.302	0.000
y	5.302	-46.927	0.000
z	0.000	0.000	-37.065

Traceless
	x	y	z
x	3.700	5.302	0.000
y	5.302	-9.247	0.000
z	0.000	0.000	5.546

Polar
3z²-r²	11.093
x²-y²	8.631
xy	5.302
xz	0.000
yz	0.000

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

	x	y	z
x	7.435	0.492	0.000
y	0.492	7.770	0.000
z	0.000	0.000	7.992

<r²> (average value of r²) Å²

<r²>	185.157
(<r²>)^1/2	13.607

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

using model chemistry: HF/SDD

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/SDD

States and conformations

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