CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-269.067650
Energy at 298.15K	-269.082337
Nuclear repulsion energy	268.517673

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3490	3368	0.31
2	A	3455	3334	2.70
3	A	3140	3030	36.70
4	A	3116	3007	44.35
5	A	3038	2932	2.78
6	A	3009	2904	49.63
7	A	1647	1589	12.89
8	A	1638	1580	25.10
9	A	1476	1425	8.63
10	A	1469	1418	6.30
11	A	1444	1394	0.88
12	A	1391	1343	11.27
13	A	1352	1305	6.27
14	A	1258	1214	8.71
15	A	1217	1174	26.85
16	A	1125	1086	16.19
17	A	1015	979	1.10
18	A	934	902	112.94
19	A	902	871	108.59
20	A	871	841	141.81
21	A	739	713	11.53
22	A	507	489	9.82
23	A	421	407	9.18
24	A	355	342	0.07
25	A	262	253	2.52
26	A	246	238	2.95
27	A	3574	3449	0.15
28	A	3536	3413	0.54
29	A	3136	3027	0.47
30	A	3114	3005	14.35
31	A	3056	2949	40.10
32	A	3033	2927	40.95
33	A	1459	1408	0.22
34	A	1449	1398	0.05
35	A	1401	1352	3.04
36	A	1374	1326	10.05
37	A	1331	1285	0.23
38	A	1177	1136	0.34
39	A	1060	1023	1.37
40	A	982	948	0.64
41	A	933	900	0.52
42	A	854	824	0.35
43	A	452	436	1.51
44	A	352	339	21.02
45	A	310	299	0.46
46	A	287	277	60.52
47	A	212	204	0.05
48	A	120	116	1.49

Unscaled Zero Point Vibrational Energy (zpe) 36359.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35087.3 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 B3PW91/cc-pVDZ

A	B	C
0.14705	0.08531	0.08461

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.436	0.000
H2	1.484	-0.865	0.882
H3	1.484	-0.865	-0.882
N4	0.117	-2.161	0.000
H5	-0.496	-2.225	0.813
H6	-0.496	-2.225	-0.813
N7	0.896	1.602	0.000
H8	1.517	1.543	-0.811
H9	1.517	1.543	0.811
C10	0.817	-0.884	0.000
C11	-0.871	0.529	-1.255
C12	-0.871	0.529	1.255
H13	-0.253	0.487	-2.168
H14	-0.253	0.487	2.168
H15	-1.598	-0.296	1.304
H16	-1.598	-0.296	-1.304
H17	-1.426	1.479	-1.266
H18	-1.426	1.479	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1624	2.1624	2.5996	2.8266	2.8266	1.4702	2.0453	2.0453	1.5531	1.5300	1.5300	2.1830	2.1830	2.1888	2.1888	2.1733	2.1733
H2	2.1624		1.7640	2.0798	2.4033	2.9404	2.6855	2.9436	2.4090	1.1062	3.4723	2.7624	3.7613	2.5495	3.1633	3.8217	4.3105	3.7567
H3	2.1624	1.7640		2.0798	2.9404	2.4033	2.6855	2.4090	2.9436	1.1062	2.7624	3.4723	2.5495	3.7613	3.8217	3.1633	3.7567	4.3105
N4	2.5996	2.0798	2.0798		1.0208	1.0208	3.8424	4.0412	4.0412	1.4556	3.1280	3.1280	3.4417	3.4417	2.8493	2.8493	4.1509	4.1509
H5	2.8266	2.4033	2.9404	1.0208		1.6270	4.1526	4.5700	4.2715	2.0453	3.4642	2.8140	4.0373	3.0408	2.2748	3.0686	4.3483	3.8453
H6	2.8266	2.9404	2.4033	1.0208	1.6270		4.1526	4.2715	4.5700	2.0453	2.8140	3.4642	3.0408	4.0373	3.0686	2.2748	3.8453	4.3483
N7	1.4702	2.6855	2.6855	3.8424	4.1526	4.1526		1.0234	1.0234	2.4877	2.4180	2.4180	2.6948	2.6948	3.3947	3.3947	2.6474	2.6474
H8	2.0453	2.9436	2.4090	4.0412	4.5700	4.2715	1.0234		1.6219	2.6528	2.6319	3.3161	2.4674	3.6221	4.1904	3.6512	2.9787	3.6029
H9	2.0453	2.4090	2.9436	4.0412	4.2715	4.5700	1.0234	1.6219		2.6528	3.3161	2.6319	3.6221	2.4674	3.6512	4.1904	3.6029	2.9787
C10	1.5531	1.1062	1.1062	1.4556	2.0453	2.0453	2.4877	2.6528	2.6528		2.5340	2.5340	2.7793	2.7793	2.8072	2.8072	3.4956	3.4956
C11	1.5300	3.4723	2.7624	3.1280	3.4642	2.8140	2.4180	2.6319	3.3161	2.5340		2.5091	1.1035	3.4779	2.7847	1.1013	1.1001	2.7505
C12	1.5300	2.7624	3.4723	3.1280	2.8140	3.4642	2.4180	3.3161	2.6319	2.5340	2.5091		3.4779	1.1035	1.1013	2.7847	2.7505	1.1001
H13	2.1830	3.7613	2.5495	3.4417	4.0373	3.0408	2.6948	2.4674	3.6221	2.7793	1.1035	3.4779		4.3354	3.8044	1.7806	1.7810	3.7620
H14	2.1830	2.5495	3.7613	3.4417	3.0408	4.0373	2.6948	3.6221	2.4674	2.7793	3.4779	1.1035	4.3354		1.7806	3.8044	3.7620	1.7810
H15	2.1888	3.1633	3.8217	2.8493	2.2748	3.0686	3.3947	4.1904	3.6512	2.8072	2.7847	1.1013	3.8044	1.7806		2.6071	3.1282	1.7839
H16	2.1888	3.8217	3.1633	2.8493	3.0686	2.2748	3.3947	3.6512	4.1904	2.8072	1.1013	2.7847	1.7806	3.8044	2.6071		1.7839	3.1282
H17	2.1733	4.3105	3.7567	4.1509	4.3483	3.8453	2.6474	2.9787	3.6029	3.4956	1.1001	2.7505	1.7810	3.7620	3.1282	1.7839		2.5329
H18	2.1733	3.7567	4.3105	4.1509	3.8453	4.3483	2.6474	3.6029	2.9787	3.4956	2.7505	1.1001	3.7620	1.7810	1.7839	3.1282	2.5329

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	108.898	C1	N7	H9	108.898
C1	C10	H2	107.622	C1	C10	H3	107.622
C1	C10	N4	119.507	C1	C11	H13	110.940
C1	C11	H16	111.538	C1	C11	H17	110.379
C1	C12	H14	110.940	C1	C12	H15	111.538
C1	C12	H18	110.379	H2	C10	H3	105.753
H2	C10	N4	107.775	H3	C10	N4	107.775
H5	N4	H6	105.681	H5	N4	C10	110.123
H6	N4	C10	110.123	N7	C1	C10	110.711
N7	C1	C11	107.386	N7	C1	C12	107.386
H8	N7	H9	104.822	C10	C1	C11	110.550
C10	C1	C12	110.550	C11	C1	C12	110.162
H13	C11	H16	107.735	H13	C11	H17	107.849
H14	C12	H15	107.735	H14	C12	H18	107.849
H15	C12	H18	108.264	H16	C11	H17	108.264

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.312
2	H	0.023
3	H	0.023
4	N	-0.205
5	H	0.086
6	H	0.086
7	N	-0.154
8	H	0.081
9	H	0.081
10	C	0.071
11	C	0.015
12	C	0.015
13	H	0.027
14	H	0.027
15	H	0.022
16	H	0.022
17	H	0.046
18	H	0.046

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

	x	y	z	Total
	-0.239	-0.073	0.000	0.250
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.222	4.175	0.000
y	4.175	-46.947	0.000
z	0.000	0.000	-37.302

Traceless
	x	y	z
x	4.902	4.175	0.000
y	4.175	-9.685	0.000
z	0.000	0.000	4.783

Polar
3z²-r²	9.566
x²-y²	9.725
xy	4.175
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	183.021
(<r²>)^1/2	13.529

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

using model chemistry: B3PW91/cc-pVDZ

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: B3PW91/cc-pVDZ

States and conformations

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