CCCBDB calculation results Page

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

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-264.326126
Energy at 298.15K	-264.340051
Nuclear repulsion energy	265.844533

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3111	0.13
2	A	3454	3093	0.99
3	A	3446	3086	9.41
4	A	3425	3067	13.48
5	A	3288	2944	1.17
6	A	3286	2942	3.61
7	A	1813	1624	5.98
8	A	1803	1615	7.05
9	A	1642	1471	12.67
10	A	1636	1465	5.19
11	A	1594	1427	0.64
12	A	1525	1366	10.76
13	A	1434	1284	3.38
14	A	1362	1220	9.59
15	A	1290	1156	35.32
16	A	1213	1087	6.02
17	A	1105	990	32.48
18	A	996	892	86.49
19	A	931	834	83.79
20	A	909	814	43.87
21	A	767	686	1.96
22	A	497	445	11.13
23	A	400	358	7.69
24	A	343	307	0.31
25	A	246	221	9.36
26	A	200	179	0.26
27	A	3635	3255	6.83
28	A	3615	3238	11.44
29	A	3473	3110	0.14
30	A	3451	3091	0.04
31	A	3401	3045	0.90
32	A	3287	2944	0.67
33	A	1634	1463	1.17
34	A	1628	1458	0.05
35	A	1527	1368	13.37
36	A	1491	1335	3.78
37	A	1462	1310	0.22
38	A	1270	1138	3.46
39	A	1139	1020	1.84
40	A	1061	950	0.80
41	A	1014	908	1.70
42	A	897	804	1.54
43	A	435	390	0.67
44	A	351	314	46.01
45	A	309	277	3.10
46	A	277	248	62.52
47	A	180	161	0.23
48	A	93	83	0.93

Unscaled Zero Point Vibrational Energy (zpe) 38853.7 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 34793.5 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 LSDA/STO-3G

A	B	C
0.14456	0.08397	0.08324

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.369	0.247	0.000
H2	1.558	0.772	0.896
H3	1.558	0.772	-0.896
N4	1.876	-1.116	0.000
H5	1.447	-1.628	0.828
H6	1.447	-1.628	-0.828
N7	-0.902	1.658	0.000
H8	-0.412	2.117	-0.827
H9	-0.412	2.117	0.827
C10	1.209	0.222	0.000
C11	-0.902	-0.450	-1.269
C12	-0.902	-0.450	1.269
H13	-0.558	0.081	-2.169
H14	-0.558	0.081	2.169
H15	-0.546	-1.491	1.317
H16	-0.546	-1.491	-1.317
H17	-2.002	-0.453	-1.260
H18	-2.002	-0.453	1.260

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1894	2.1894	2.6263	2.7378	2.7378	1.5085	2.0452	2.0452	1.5788	1.5429	1.5429	2.1835	2.1835	2.1883	2.1883	2.1781	2.1781
H2	2.1894		1.7928	2.1137	2.4028	2.9565	2.7647	2.9432	2.3868	1.1078	3.4980	2.7725	3.7881	2.5637	3.1189	3.8014	4.3387	3.7824
H3	2.1894	1.7928		2.1137	2.9565	2.4028	2.7647	2.3868	2.9432	1.1078	2.7725	3.4980	2.5637	3.7881	3.8014	3.1189	3.7824	4.3387
N4	2.6263	2.1137	2.1137		1.0634	1.0634	3.9260	4.0461	4.0461	1.4947	3.1261	3.1261	3.4727	3.4727	2.7827	2.7827	4.1309	4.1309
H5	2.7378	2.4028	2.9565	1.0634		1.6552	4.1228	4.4960	4.1805	2.0401	3.3614	2.6644	3.9896	2.9558	2.0567	2.9310	4.1989	3.6687
H6	2.7378	2.9565	2.4028	1.0634	1.6552		4.1228	4.1805	4.4960	2.0401	2.6644	3.3614	2.9558	3.9896	2.9310	2.0567	3.6687	4.1989
N7	1.5085	2.7647	2.7647	3.9260	4.1228	4.1228		1.0653	1.0653	2.5538	2.4606	2.4606	2.7036	2.7036	3.4323	3.4323	2.6932	2.6932
H8	2.0452	2.9432	2.3868	4.0461	4.4960	4.1805	1.0653		1.6540	2.6277	2.6507	3.3501	2.4425	3.6250	4.1995	3.6440	3.0527	3.6726
H9	2.0452	2.3868	2.9432	4.0461	4.1805	4.4960	1.0653	1.6540		2.6277	3.3501	2.6507	3.6250	2.4425	3.6440	4.1995	3.6726	3.0527
C10	1.5788	1.1078	1.1078	1.4947	2.0401	2.0401	2.5538	2.6277	2.6277		2.5538	2.5538	2.8012	2.8012	2.7846	2.7846	3.5152	3.5152
C11	1.5429	3.4980	2.7725	3.1261	3.3614	2.6644	2.4606	2.6507	3.3501	2.5538		2.5376	1.1010	3.4958	2.8105	1.1015	1.0994	2.7576
C12	1.5429	2.7725	3.4980	3.1261	2.6644	3.3614	2.4606	3.3501	2.6507	2.5538	2.5376		3.4958	1.1010	1.1015	2.8105	2.7576	1.0994
H13	2.1835	3.7881	2.5637	3.4727	3.9896	2.9558	2.7036	2.4425	3.6250	2.8012	1.1010	3.4958		4.3382	3.8248	1.7887	1.7883	3.7592
H14	2.1835	2.5637	3.7881	3.4727	2.9558	3.9896	2.7036	3.6250	2.4425	2.8012	3.4958	1.1010	4.3382		1.7887	3.8248	3.7592	1.7883
H15	2.1883	3.1189	3.8014	2.7827	2.0567	2.9310	3.4323	4.1995	3.6440	2.7846	2.8105	1.1015	3.8248	1.7887		2.6347	3.1370	1.7889
H16	2.1883	3.8014	3.1189	2.7827	2.9310	2.0567	3.4323	3.6440	4.1995	2.7846	1.1015	2.8105	1.7887	3.8248	2.6347		1.7889	3.1370
H17	2.1781	4.3387	3.7824	4.1309	4.1989	3.6687	2.6932	3.0527	3.6726	3.5152	1.0994	2.7576	1.7883	3.7592	3.1370	1.7889		2.5203
H18	2.1781	3.7824	4.3387	4.1309	3.6687	4.1989	2.6932	3.6726	3.0527	3.5152	2.7576	1.0994	3.7592	1.7883	1.7889	3.1370	2.5203

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	103.905	C1	N7	H9	103.905
C1	C10	H2	107.872	C1	C10	H3	107.872
C1	C10	N4	117.384	C1	C11	H13	110.238
C1	C11	H16	110.584	C1	C11	H17	109.900
C1	C12	H14	110.238	C1	C12	H15	110.584
C1	C12	H18	109.900	H2	C10	H3	108.023
H2	C10	N4	107.686	H3	C10	N4	107.686
H5	N4	H6	102.194	H5	N4	C10	104.518
H6	N4	C10	104.518	N7	C1	C10	111.609
N7	C1	C11	107.487	N7	C1	C12	107.487
H8	N7	H9	101.851	C10	C1	C11	109.787
C10	C1	C12	109.787	C11	C1	C12	110.644
H13	C11	H16	108.607	H13	C11	H17	108.720
H14	C12	H15	108.607	H14	C12	H18	108.720
H15	C12	H18	108.746	H16	C11	H17	108.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.065
2	H	0.088
3	H	0.088
4	N	-0.380
5	H	0.162
6	H	0.162
7	N	-0.380
8	H	0.157
9	H	0.157
10	C	-0.127
11	C	-0.276
12	C	-0.276
13	H	0.091
14	H	0.091
15	H	0.084
16	H	0.084
17	H	0.104
18	H	0.104

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

	x	y	z	Total
	-0.165	-0.228	0.000	0.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.103	4.899	0.000
y	4.899	-34.234	0.000
z	0.000	0.000	-34.256

Traceless
	x	y	z
x	-11.858	4.899	0.000
y	4.899	5.945	0.000
z	0.000	0.000	5.913

Polar
3z²-r²	11.826
x²-y²	-11.868
xy	4.899
xz	0.000
yz	0.000

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

	x	y	z
x	4.021	-0.226	0.000
y	-0.226	4.959	0.000
z	0.000	0.000	4.665

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

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: LSDA/STO-3G

States and conformations

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