CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-267.517172
Energy at 298.15K	-267.531684
Nuclear repulsion energy	268.924858

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3467	3310	0.42
2	A	3400	3247	4.09
3	A	3163	3020	30.33
4	A	3129	2988	45.28
5	A	3057	2920	1.07
6	A	3034	2897	42.01
7	A	1708	1631	43.89
8	A	1707	1630	2.18
9	A	1564	1494	13.93
10	A	1557	1487	8.17
11	A	1513	1445	0.57
12	A	1446	1381	19.23
13	A	1377	1315	0.79
14	A	1276	1218	13.72
15	A	1243	1187	16.41
16	A	1102	1053	8.67
17	A	1032	985	0.33
18	A	932	890	11.90
19	A	764	729	3.17
20	A	730	697	274.92
21	A	604	577	251.21
22	A	492	470	56.64
23	A	399	381	27.82
24	A	354	338	3.70
25	A	271	259	2.94
26	A	253	241	6.27
27	A	3576	3415	0.05
28	A	3505	3347	1.65
29	A	3159	3017	0.59
30	A	3127	2986	11.10
31	A	3085	2946	33.55
32	A	3054	2916	37.14
33	A	1544	1474	1.62
34	A	1540	1471	0.31
35	A	1426	1361	26.34
36	A	1414	1350	1.32
37	A	1354	1293	0.96
38	A	1192	1138	0.10
39	A	1063	1015	1.71
40	A	1028	981	1.15
41	A	971	927	0.22
42	A	856	817	1.04
43	A	431	411	0.91
44	A	343	328	12.92
45	A	330	315	24.39
46	A	277	264	75.32
47	A	218	208	1.34
48	A	120	115	1.77

Unscaled Zero Point Vibrational Energy (zpe) 36589.7 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 34939.5 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 B1B95/3-21G*

A	B	C
0.14815	0.08596	0.08506

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.155	0.409	0.000
H2	1.105	-1.313	0.884
H3	1.105	-1.313	-0.884
N4	-0.643	-2.034	0.000
H5	-1.214	-1.977	0.841
H6	-1.214	-1.977	-0.841
N7	1.386	1.227	0.000
H8	1.949	1.044	-0.836
H9	1.949	1.044	0.836
C10	0.489	-1.105	0.000
C11	-0.643	0.766	-1.253
C12	-0.643	0.766	1.253
H13	-0.062	0.534	-2.154
H14	-0.062	0.534	2.154
H15	-1.575	0.193	1.282
H16	-1.575	0.193	-1.282
H17	-0.872	1.834	-1.251
H18	-0.872	1.834	1.251

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1568	2.1568	2.5705	2.8767	2.8767	1.4777	2.0784	2.0784	1.5502	1.5283	1.5283	2.1684	2.1684	2.1638	2.1638	2.1560	2.1560
H2	2.1568		1.7689	2.0875	2.4125	2.9658	2.7045	3.0379	2.5042	1.0978	3.4568	2.7413	3.7424	2.5270	3.0993	3.7604	4.2861	3.7346
H3	2.1568	1.7689		2.0875	2.9658	2.4125	2.7045	2.5042	3.0379	1.0978	2.7413	3.4568	2.5270	3.7424	3.7604	3.0993	3.7346	4.2861
N4	2.5705	2.0875	2.0875		1.0183	1.0183	3.8408	4.1100	4.1100	1.4649	3.0677	3.0677	3.4020	3.4020	2.7329	2.7329	4.0714	4.0714
H5	2.8767	2.4125	2.9658	1.0183		1.6824	4.2109	4.6843	4.3737	2.0902	3.4979	2.8316	4.0747	3.0588	2.2428	3.0566	4.3602	3.8476
H6	2.8767	2.9658	2.4125	1.0183	1.6824		4.2109	4.3737	4.6843	2.0902	2.8316	3.4979	3.0588	4.0747	3.0566	2.2428	3.8476	4.3602
N7	1.4777	2.7045	2.7045	3.8408	4.2109	4.2109		1.0245	1.0245	2.4981	2.4292	2.4292	2.6861	2.6861	3.3878	3.3878	2.6517	2.6517
H8	2.0784	3.0379	2.5042	4.1100	4.6843	4.3737	1.0245		1.6721	2.7288	2.6402	3.3410	2.4575	3.6390	4.1983	3.6522	2.9589	3.5968
H9	2.0784	2.5042	3.0379	4.1100	4.3737	4.6843	1.0245	1.6721		2.7288	3.3410	2.6402	3.6390	2.4575	3.6522	4.1983	3.5968	2.9589
C10	1.5502	1.0978	1.0978	1.4649	2.0902	2.0902	2.4981	2.7288	2.7288		2.5203	2.5203	2.7619	2.7619	2.7540	2.7540	3.4714	3.4714
C11	1.5283	3.4568	2.7413	3.0677	3.4979	2.8316	2.4292	2.6402	3.3410	2.5203		2.5070	1.0967	3.4645	2.7611	1.0941	1.0921	2.7318
C12	1.5283	2.7413	3.4568	3.0677	2.8316	3.4979	2.4292	3.3410	2.6402	2.5203	2.5070		3.4645	1.0967	1.0941	2.7611	2.7318	1.0921
H13	2.1684	3.7424	2.5270	3.4020	4.0747	3.0588	2.6861	2.4575	3.6390	2.7619	1.0967	3.4645		4.3079	3.7696	1.7795	1.7783	3.7331
H14	2.1684	2.5270	3.7424	3.4020	3.0588	4.0747	2.6861	3.6390	2.4575	2.7619	3.4645	1.0967	4.3079		1.7795	3.7696	3.7331	1.7783
H15	2.1638	3.0993	3.7604	2.7329	2.2428	3.0566	3.3878	4.1983	3.6522	2.7540	2.7611	1.0941	3.7696	1.7795		2.5636	3.0982	1.7853
H16	2.1638	3.7604	3.0993	2.7329	3.0566	2.2428	3.3878	3.6522	4.1983	2.7540	1.0941	2.7611	1.7795	3.7696	2.5636		1.7853	3.0982
H17	2.1560	4.2861	3.7346	4.0714	4.3602	3.8476	2.6517	2.9589	3.5968	3.4714	1.0921	2.7318	1.7783	3.7331	3.0982	1.7853		2.5010
H18	2.1560	3.7346	4.2861	4.0714	3.8476	4.3602	2.6517	3.5968	2.9589	3.4714	2.7318	1.0921	3.7331	1.7783	1.7853	3.0982	2.5010

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	111.031	C1	N7	H9	111.031
C1	C10	H2	107.848	C1	C10	H3	107.848
C1	C10	N4	116.945	C1	C11	H13	110.314
C1	C11	H16	110.101	C1	C11	H17	109.602
C1	C12	H14	110.314	C1	C12	H15	110.101
C1	C12	H18	109.602	H2	C10	H3	107.349
H2	C10	N4	108.240	H3	C10	N4	108.240
H5	N4	H6	111.401	H5	N4	C10	113.429
H6	N4	C10	113.429	N7	C1	C10	111.161
N7	C1	C11	107.816	N7	C1	C12	107.816
H8	N7	H9	109.391	C10	C1	C11	109.899
C10	C1	C12	109.899	C11	C1	C12	110.208
H13	C11	H16	108.633	H13	C11	H17	108.667
H14	C12	H15	108.633	H14	C12	H18	108.667
H15	C12	H18	109.496	H16	C11	H17	109.496

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	H	0.201
3	H	0.201
4	N	-0.688
5	H	0.281
6	H	0.281
7	N	-0.654
8	H	0.269
9	H	0.269
10	C	-0.218
11	C	-0.543
12	C	-0.543
13	H	0.191
14	H	0.191
15	H	0.182
16	H	0.182
17	H	0.223
18	H	0.223

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

	x	y	z	Total
	-0.156	-0.100	0.000	0.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.687	0.547	0.000
y	0.547	-48.864	0.000
z	0.000	0.000	-36.585

Traceless
	x	y	z
x	8.038	0.547	0.000
y	0.547	-13.229	0.000
z	0.000	0.000	5.191

Polar
3z²-r²	10.381
x²-y²	14.178
xy	0.547
xz	0.000
yz	0.000

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

	x	y	z
x	7.947	0.483	0.000
y	0.483	7.327	0.000
z	0.000	0.000	8.047

<r²> (average value of r²) Å²

<r²>	181.974
(<r²>)^1/2	13.490

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

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

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