CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-269.125073
Energy at 298.15K	-269.139819
Nuclear repulsion energy	263.155933

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3472	5.59
2	A	3620	3469	1.94
3	A	3534	3386	0.62
4	A	3530	3383	4.00
5	A	3138	3007	41.94
6	A	3133	3002	37.79
7	A	3111	2981	9.09
8	A	3082	2953	42.50
9	A	3069	2941	12.37
10	A	3046	2919	32.00
11	A	2967	2844	130.57
12	A	2951	2828	45.28
13	A	1641	1573	40.83
14	A	1625	1558	43.86
15	A	1495	1433	6.36
16	A	1485	1423	8.52
17	A	1478	1416	5.35
18	A	1462	1401	1.82
19	A	1432	1372	0.46
20	A	1417	1358	8.98
21	A	1395	1337	3.95
22	A	1378	1321	13.49
23	A	1334	1278	1.62
24	A	1296	1242	1.01
25	A	1281	1227	2.35
26	A	1257	1205	1.65
27	A	1191	1141	3.51
28	A	1160	1112	5.46
29	A	1113	1067	6.62
30	A	1079	1034	2.33
31	A	1068	1024	4.05
32	A	1013	971	3.36
33	A	982	941	17.76
34	A	933	894	14.65
35	A	896	859	50.97
36	A	845	810	115.24
37	A	817	783	38.18
38	A	763	731	1.54
39	A	623	597	18.16
40	A	443	424	4.69
41	A	378	362	2.51
42	A	332	319	23.09
43	A	264	253	47.76
44	A	261	250	14.94
45	A	234	224	5.71
46	A	214	205	3.57
47	A	140	134	3.96
48	A	84	80	0.67

Unscaled Zero Point Vibrational Energy (zpe) 36806.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 35271.6 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.18856	0.07331	0.06334

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.968	-0.617	-0.639
H2	1.876	0.162	-1.286
H3	2.954	-0.838	-0.566
C4	-2.408	-0.339	-0.104
H5	-3.041	-1.161	-0.460
H6	-2.759	-0.058	0.898
H7	-2.590	0.511	-0.776
N8	0.018	1.493	-0.326
H9	0.494	2.250	0.155
H10	-0.922	1.821	-0.514
C11	-0.941	-0.756	-0.084
H12	-0.835	-1.675	0.509
H13	-0.597	-0.998	-1.097
C14	1.427	-0.219	0.653
H15	2.021	0.568	1.158
H16	1.427	-1.091	1.323
C17	-0.006	0.292	0.515
H18	-0.364	0.514	1.540

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0163	1.0136	4.4165	5.0417	5.0020	4.6967	2.8895	3.3200	3.7831	2.9646	3.2086	2.6331	1.4563	2.1534	2.0896	2.4606	3.3855
H2	1.0163		1.6369	4.4718	5.1589	5.1289	4.5082	2.4788	2.8893	3.3437	3.1975	3.7348	2.7382	2.0266	2.4815	2.9286	2.6084	3.6230
H3	1.0136	1.6369		5.4046	6.0053	5.9494	5.7093	3.7561	4.0133	4.7010	3.9259	4.0271	3.5945	2.0496	2.4124	2.4419	3.3480	4.1556
C4	4.4165	4.4718	5.4046		1.0970	1.0992	1.0987	3.0480	3.8977	2.6533	1.5247	2.1526	2.1671	3.9105	4.6932	4.1602	2.5588	2.7582
H5	5.0417	5.1589	6.0053	1.0970		1.7723	1.7606	4.0525	4.9513	3.6586	2.1717	2.4640	2.5312	4.7002	5.5886	4.8115	3.5033	3.7380
H6	5.0020	5.1289	5.9494	1.0992	1.7723		1.7767	3.4086	4.0576	2.9832	2.1814	2.5434	3.0885	4.1965	4.8277	4.3329	2.8013	2.5448
H7	4.6967	4.5082	5.7093	1.0987	1.7606	1.7767		2.8228	3.6609	2.1364	2.1913	3.0837	2.5197	4.3255	4.9998	4.8070	2.8963	3.2122
N8	2.8895	2.4788	3.7561	3.0480	4.0525	3.4086	2.8228		1.0157	1.0140	2.4571	3.3856	2.6789	2.4239	2.6581	3.3736	1.4664	2.1416
H9	3.3200	2.8893	4.0133	3.8977	4.9513	4.0576	3.6609	1.0157		1.6246	3.3401	4.1595	3.6481	2.6866	2.4827	3.6605	2.0531	2.3811
H10	3.7831	3.3437	4.7010	2.6533	3.6586	2.9832	2.1364	1.0140	1.6246		2.6129	3.6440	2.8967	3.3236	3.6093	4.1686	2.0584	2.4983
C11	2.9646	3.1975	3.9259	1.5247	2.1717	2.1814	2.1913	2.4571	3.3401	2.6129		1.0991	1.0965	2.5377	3.4742	2.7750	1.5269	2.1409
H12	3.2086	3.7348	4.0271	2.1526	2.4640	2.5434	3.0837	3.3856	4.1595	3.6440	1.0991		1.7594	2.6939	3.6892	2.4740	2.1345	2.4646
H13	2.6331	2.7382	3.5945	2.1671	2.5312	3.0885	2.5197	2.6789	3.6481	2.8967	1.0965	1.7594		2.7868	3.7935	3.1562	2.1473	3.0482
C14	1.4563	2.0266	2.0496	3.9105	4.7002	4.1965	4.3255	2.4239	2.6866	3.3236	2.5377	2.6939	2.7868		1.1081	1.0992	1.5280	2.1284
H15	2.1534	2.4815	2.4124	4.6932	5.5886	4.8277	4.9998	2.6581	2.4827	3.6093	3.4742	3.6892	3.7935	1.1081		1.7703	2.1444	2.4155
H16	2.0896	2.9286	2.4419	4.1602	4.8115	4.3329	4.8070	3.3736	3.6605	4.1686	2.7750	2.4740	3.1562	1.0992	1.7703		2.1495	2.4146
C17	2.4606	2.6084	3.3480	2.5588	3.5033	2.8013	2.8963	1.4664	2.0531	2.0584	1.5269	2.1345	2.1473	1.5280	2.1444	2.1495		1.1078
H18	3.3855	3.6230	4.1556	2.7582	3.7380	2.5448	3.2122	2.1416	2.3811	2.4983	2.1409	2.4646	3.0482	2.1284	2.4155	2.4146	1.1078

picture of 1,2-Butanediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	H15	113.530	N1	C14	H16	108.907
N1	C14	C17	111.058	H2	N1	H3	107.490
H2	N1	C14	108.793	H3	N1	C14	110.892
C4	C11	H12	109.182	C4	C11	H13	110.472
C4	C11	C17	113.970	H5	C4	H6	107.602
H5	C4	H7	106.605	H5	C4	C11	110.799
H6	C4	H7	107.866	H6	C4	C11	111.446
H7	C4	C11	112.276	N8	C17	C11	110.326
N8	C17	C14	108.068	N8	C17	H18	111.847
H9	N8	H10	106.342	H9	N8	C17	110.297
H10	N8	C17	110.853	C11	C17	C14	112.339
C11	C17	H18	107.631	H12	C11	H13	106.519
H12	C11	C17	107.633	H13	C11	C17	108.765
C14	C17	H18	106.616	H15	C14	H16	106.651
H15	C14	C17	107.808	H16	C14	C17	108.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.160
2	H	0.046
3	H	-0.104
4	C	0.475
5	H	-0.135
6	H	-0.131
7	H	-0.161
8	N	-0.128
9	H	-0.032
10	H	-0.070
11	C	0.755
12	H	-0.266
13	H	-0.260
14	C	1.034
15	H	-0.233
16	H	-0.301
17	C	0.024
18	H	-0.353

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

	x	y	z	Total
	0.015	1.181	1.267	1.732
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.510	0.373	1.055
y	0.373	-39.287	-0.433
z	1.055	-0.433	-41.391

Traceless
	x	y	z
x	3.829	0.373	1.055
y	0.373	-0.337	-0.433
z	1.055	-0.433	-3.492

Polar
3z²-r²	-6.984
x²-y²	2.777
xy	0.373
xz	1.055
yz	-0.433

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

	x	y	z
x	11.610	0.031	0.004
y	0.031	10.130	0.069
z	0.004	0.069	9.762

<r²> (average value of r²) Å²

<r²>	206.187
(<r²>)^1/2	14.359

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

using model chemistry: mPW1PW91/aug-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 (1,2-Butanediamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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