CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-268.919000
Energy at 298.15K	-268.933349
Nuclear repulsion energy	268.797744

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3447	2.03
2	A	3542	3378	0.95
3	A	3167	3020	42.21
4	A	3134	2989	56.28
5	A	3053	2912	1.34
6	A	3030	2890	56.55
7	A	1704	1625	38.62
8	A	1698	1619	32.64
9	A	1544	1472	12.01
10	A	1540	1469	6.97
11	A	1506	1436	1.20
12	A	1442	1376	14.82
13	A	1393	1328	1.77
14	A	1282	1222	17.59
15	A	1255	1197	17.82
16	A	1146	1093	31.55
17	A	1027	979	1.06
18	A	938	894	5.86
19	A	767	731	8.28
20	A	628	599	288.40
21	A	547	521	89.76
22	A	460	439	247.92
23	A	408	389	101.93
24	A	354	337	3.90
25	A	260	248	4.62
26	A	247	235	3.07
27	A	3741	3568	3.40
28	A	3667	3497	0.00
29	A	3164	3017	0.72
30	A	3132	2987	14.46
31	A	3084	2942	43.29
32	A	3049	2908	54.75
33	A	1527	1456	1.53
34	A	1523	1453	0.30
35	A	1427	1361	21.09
36	A	1407	1342	0.29
37	A	1351	1288	0.63
38	A	1171	1117	0.69
39	A	1051	1002	1.04
40	A	1017	970	0.39
41	A	968	923	0.32
42	A	862	822	1.88
43	A	441	420	1.93
44	A	340	324	7.43
45	A	306	292	16.08
46	A	254	242	72.65
47	A	212	202	0.10
48	A	130	124	0.72

Unscaled Zero Point Vibrational Energy (zpe) 36753.0 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 35051.3 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 B1B95/6-31G

A	B	C
0.14786	0.08560	0.08461

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

Geometric Data calculated at B1B95/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.151	0.415	0.000
H2	1.097	-1.314	0.879
H3	1.097	-1.314	-0.879
N4	-0.641	-2.033	0.000
H5	-1.183	-2.103	0.846
H6	-1.183	-2.103	-0.846
N7	1.390	1.198	0.000
H8	1.947	1.100	-0.840
H9	1.947	1.100	0.840
C10	0.472	-1.108	0.000
C11	-0.641	0.783	-1.255
C12	-0.641	0.783	1.255
H13	-0.063	0.553	-2.159
H14	-0.063	0.553	2.159
H15	-1.578	0.219	1.297
H16	-1.578	0.219	-1.297
H17	-0.869	1.851	-1.256
H18	-0.869	1.851	1.256

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	2.5730	2.9729	2.9729	1.4655	2.0979	2.0979	1.5564	1.5283	1.5283	2.1735	2.1735	2.1699	2.1699	2.1634	2.1634
H2	2.1580		1.7585	2.0762	2.4130	2.9661	2.6767	3.0832	2.5594	1.0984	3.4593	2.7486	3.7496	2.5433	3.1110	3.7734	4.2943	3.7446
H3	2.1580	1.7585		2.0762	2.9661	2.4130	2.6767	2.5594	3.0832	1.0984	2.7486	3.4593	2.5433	3.7496	3.7734	3.1110	3.7446	4.2943
N4	2.5730	2.0762	2.0762		1.0071	1.0071	3.8159	4.1497	4.1497	1.4469	3.0824	3.0824	3.4179	3.4179	2.7625	2.7625	4.0882	4.0882
H5	2.9729	2.4130	2.9661	1.0071		1.6917	4.2699	4.7857	4.4788	2.1081	3.6104	2.9648	4.1639	3.1678	2.3987	3.1845	4.4892	3.9877
H6	2.9729	2.9661	2.4130	1.0071	1.6917		4.2699	4.4788	4.7857	2.1081	2.9648	3.6104	3.1678	4.1639	3.1845	2.3987	3.9877	4.4892
N7	1.4655	2.6767	2.6767	3.8159	4.2699	4.2699		1.0127	1.0127	2.4816	2.4230	2.4230	2.6808	2.6808	3.3835	3.3835	2.6668	2.6668
H8	2.0979	3.0832	2.5594	4.1497	4.7857	4.4788	1.0127		1.6806	2.7854	2.6399	3.3445	2.4653	3.6515	4.2151	3.6618	2.9443	3.5905
H9	2.0979	2.5594	3.0832	4.1497	4.4788	4.7857	1.0127	1.6806		2.7854	3.3445	2.6399	3.6515	2.4653	3.6618	4.2151	3.5905	2.9443
C10	1.5564	1.0984	1.0984	1.4469	2.1081	2.1081	2.4816	2.7854	2.7854		2.5269	2.5269	2.7758	2.7758	2.7645	2.7645	3.4828	3.4828
C11	1.5283	3.4593	2.7486	3.0824	3.6104	2.9648	2.4230	2.6399	3.3445	2.5269		2.5092	1.0969	3.4692	2.7758	1.0942	1.0924	2.7383
C12	1.5283	2.7486	3.4593	3.0824	2.9648	3.6104	2.4230	3.3445	2.6399	2.5269	2.5092		3.4692	1.0969	1.0942	2.7758	2.7383	1.0924
H13	2.1735	3.7496	2.5433	3.4179	4.1639	3.1678	2.6808	2.4653	3.6515	2.7758	1.0969	3.4692		4.3171	3.7875	1.7743	1.7741	3.7409
H14	2.1735	2.5433	3.7496	3.4179	3.1678	4.1639	2.6808	3.6515	2.4653	2.7758	3.4692	1.0969	4.3171		1.7743	3.7875	3.7409	1.7741
H15	2.1699	3.1110	3.7734	2.7625	2.3987	3.1845	3.3835	4.2151	3.6618	2.7645	2.7758	1.0942	3.7875	1.7743		2.5937	3.1116	1.7791
H16	2.1699	3.7734	3.1110	2.7625	3.1845	2.3987	3.3835	3.6618	4.2151	2.7645	1.0942	2.7758	1.7743	3.7875	2.5937		1.7791	3.1116
H17	2.1634	4.2943	3.7446	4.0882	4.4892	3.9877	2.6668	2.9443	3.5905	3.4828	1.0924	2.7383	1.7741	3.7409	3.1116	1.7791		2.5127
H18	2.1634	3.7446	4.2943	4.0882	3.9877	4.4892	2.6668	3.5905	2.9443	3.4828	2.7383	1.0924	3.7409	1.7741	1.7791	3.1116	2.5127

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	114.435	C1	N7	H9	114.435
C1	C10	H2	107.497	C1	C10	H3	107.497
C1	C10	N4	117.853	C1	C11	H13	110.704
C1	C11	H16	110.579	C1	C11	H17	110.172
C1	C12	H14	110.704	C1	C12	H15	110.579
C1	C12	H18	110.172	H2	C10	H3	106.351
H2	C10	N4	108.540	H3	C10	N4	108.540
H5	N4	H6	114.260	H5	N4	C10	117.295
H6	N4	C10	117.295	N7	C1	C10	110.370
N7	C1	C11	108.043	N7	C1	C12	108.043
H8	N7	H9	112.151	C10	C1	C11	109.996
C10	C1	C12	109.996	C11	C1	C12	110.351
H13	C11	H16	108.148	H13	C11	H17	108.259
H14	C12	H15	108.148	H14	C12	H18	108.259
H15	C12	H18	108.910	H16	C11	H17	108.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.068
2	H	0.142
3	H	0.142
4	N	-0.731
5	H	0.300
6	H	0.300
7	N	-0.694
8	H	0.286
9	H	0.286
10	C	-0.127
11	C	-0.425
12	C	-0.425
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.169
18	H	0.169

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

	x	y	z	Total
	-0.215	-0.314	0.000	0.381
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.049	1.464	0.000
y	1.464	-47.617	0.000
z	0.000	0.000	-36.514

Traceless
	x	y	z
x	7.017	1.464	0.000
y	1.464	-11.836	0.000
z	0.000	0.000	4.819

Polar
3z²-r²	9.638
x²-y²	12.568
xy	1.464
xz	0.000
yz	0.000

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

	x	y	z
x	8.295	0.548	0.000
y	0.548	7.922	0.000
z	0.000	0.000	8.405

<r²> (average value of r²) Å²

<r²>	183.011
(<r²>)^1/2	13.528

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

using model chemistry: B1B95/6-31G

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: B1B95/6-31G

States and conformations

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