CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-269.098206
Energy at 298.15K	-269.113052
Nuclear repulsion energy	263.866253

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3464	3.05
2	A	3637	3461	0.51
3	A	3546	3374	1.35
4	A	3540	3368	6.64
5	A	3152	2999	38.02
6	A	3146	2994	34.35
7	A	3126	2974	11.14
8	A	3085	2935	55.71
9	A	3079	2930	5.62
10	A	3060	2911	28.22
11	A	2964	2820	116.88
12	A	2942	2800	75.47
13	A	1671	1590	41.18
14	A	1652	1572	50.16
15	A	1530	1456	4.61
16	A	1523	1449	8.13
17	A	1514	1441	4.73
18	A	1495	1423	2.34
19	A	1447	1377	1.55
20	A	1440	1370	10.90
21	A	1427	1358	3.08
22	A	1403	1335	13.83
23	A	1354	1288	1.35
24	A	1315	1251	1.05
25	A	1297	1234	2.45
26	A	1273	1211	1.72
27	A	1204	1146	5.25
28	A	1172	1115	7.36
29	A	1123	1068	3.01
30	A	1084	1032	5.98
31	A	1080	1027	1.16
32	A	1024	975	1.67
33	A	994	946	23.20
34	A	939	894	20.47
35	A	919	874	56.55
36	A	871	828	157.15
37	A	827	787	28.52
38	A	772	735	1.34
39	A	629	598	19.51
40	A	450	428	5.86
41	A	386	368	5.55
42	A	346	329	45.44
43	A	287	273	36.40
44	A	278	264	22.50
45	A	239	227	10.05
46	A	217	206	2.62
47	A	149	142	6.41
48	A	86	81	1.02

Unscaled Zero Point Vibrational Energy (zpe) 37165.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 35362.9 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 mPW1PW91/6-31G**

A	B	C
0.18879	0.07391	0.06403

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.936	-0.619	-0.658
H2	1.789	0.164	-1.288
H3	2.932	-0.800	-0.617
C4	-2.401	-0.325	-0.120
H5	-3.036	-1.150	-0.453
H6	-2.769	-0.001	0.859
H7	-2.560	0.496	-0.827
N8	0.033	1.483	-0.324
H9	0.515	2.236	0.156
H10	-0.907	1.817	-0.501
C11	-0.940	-0.757	-0.056
H12	-0.858	-1.657	0.564
H13	-0.576	-1.033	-1.049
C14	1.434	-0.229	0.648
H15	2.036	0.552	1.150
H16	1.439	-1.099	1.315
C17	0.001	0.295	0.530
H18	-0.347	0.522	1.555

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0155	1.0126	4.3807	5.0054	4.9824	4.6360	2.8554	3.2906	3.7476	2.9420	3.2215	2.5759	1.4527	2.1562	2.0905	2.4477	3.3776
H2	1.0155		1.6385	4.3775	5.0705	5.0413	4.3866	2.3987	2.8280	3.2594	3.1329	3.7082	2.6613	2.0073	2.4811	2.9143	2.5535	3.5735
H3	1.0126	1.6385		5.3771	5.9807	5.9428	5.6469	3.7019	3.9562	4.6478	3.9125	4.0608	3.5416	2.0425	2.3988	2.4597	3.3323	4.1488
C4	4.3807	4.3775	5.3771		1.0929	1.0952	1.0946	3.0391	3.8913	2.6391	1.5251	2.1502	2.1671	3.9125	4.6982	4.1727	2.5648	2.7827
H5	5.0054	5.0705	5.9807	1.0929		1.7644	1.7533	4.0460	4.9447	3.6520	2.1694	2.4571	2.5346	4.6952	5.5855	4.8131	3.5043	3.7497
H6	4.9824	5.0413	5.9428	1.0952	1.7644		1.7698	3.3844	4.0358	2.9360	2.1806	2.5458	3.0849	4.2143	4.8456	4.3734	2.8052	2.5739
H7	4.6360	4.3866	5.6469	1.0946	1.7533	1.7698		2.8200	3.6680	2.1412	2.1884	3.0766	2.5152	4.3190	5.0038	4.8095	2.9057	3.2514
N8	2.8554	2.3987	3.7019	3.0391	4.0460	3.3844	2.8200		1.0148	1.0131	2.4574	3.3827	2.6883	2.4166	2.6560	3.3667	1.4644	2.1446
H9	3.2906	2.8280	3.9562	3.8913	4.9447	4.0358	3.6680	1.0148		1.6219	3.3351	4.1480	3.6507	2.6758	2.4771	3.6494	2.0430	2.3747
H10	3.7476	3.2594	4.6478	2.6391	3.6520	2.9360	2.1412	1.0131	1.6219		2.6126	3.6336	2.9213	3.3145	3.6040	4.1602	2.0508	2.4931
C11	2.9420	3.1329	3.9125	1.5251	2.1694	2.1806	2.1884	2.4574	3.3351	2.6126		1.0956	1.0928	2.5321	3.4681	2.7679	1.5285	2.1409
H12	3.2215	3.7082	4.0608	2.1502	2.4571	2.5458	3.0766	3.3827	4.1480	3.6336	1.0956		1.7520	2.7016	3.6876	2.4810	2.1323	2.4474
H13	2.5759	2.6613	3.5416	2.1671	2.5346	3.0849	2.5152	2.6883	3.6507	2.9213	1.0928	1.7520		2.7506	3.7643	3.1073	2.1423	3.0412
C14	1.4527	2.0073	2.0425	3.9125	4.6952	4.2143	4.3190	2.4166	2.6758	3.3145	2.5321	2.7016	2.7506		1.1064	1.0962	1.5299	2.1342
H15	2.1562	2.4811	2.3988	4.6982	5.5855	4.8456	5.0038	2.6560	2.4771	3.6040	3.4681	3.6876	3.7643	1.1064		1.7629	2.1428	2.4170
H16	2.0905	2.9143	2.4597	4.1727	4.8131	4.3734	4.8095	3.3667	3.6494	4.1602	2.7679	2.4810	3.1073	1.0962	1.7629		2.1511	2.4237
C17	2.4477	2.5535	3.3323	2.5648	3.5043	2.8052	2.9057	1.4644	2.0430	2.0508	1.5285	2.1323	2.1423	1.5299	2.1428	2.1511		1.1054
H18	3.3776	3.5735	4.1488	2.7827	3.7497	2.5739	3.2514	2.1446	2.3747	2.4931	2.1409	2.4474	3.0412	2.1342	2.4170	2.4237	1.1054

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	114.133	N1	C14	H16	109.398
N1	C14	C17	110.274	H2	N1	H3	107.788
H2	N1	C14	107.508	H3	N1	C14	110.625
C4	C11	H12	109.168	C4	C11	H13	110.666
C4	C11	C17	114.265	H5	C4	H6	107.484
H5	C4	H7	106.547	H5	C4	C11	110.838
H6	C4	H7	107.841	H6	C4	C11	111.600
H7	C4	C11	112.269	N8	C17	C11	110.364
N8	C17	C14	107.599	N8	C17	H18	112.385
H9	N8	H10	106.229	H9	N8	C17	109.650
H10	N8	C17	110.412	C11	C17	C14	111.768
C11	C17	H18	107.661	H12	C11	H13	106.373
H12	C11	C17	107.557	H13	C11	C17	108.474
C14	C17	H18	107.066	H15	C14	H16	106.328
H15	C14	C17	107.660	H16	C14	C17	108.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.644
2	H	0.273
3	H	0.253
4	C	-0.411
5	H	0.136
6	H	0.126
7	H	0.124
8	N	-0.646
9	H	0.256
10	H	0.261
11	C	-0.218
12	H	0.123
13	H	0.156
14	C	-0.092
15	H	0.088
16	H	0.124
17	C	-0.007
18	H	0.097

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

	x	y	z	Total
	0.033	1.490	1.201	1.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.111	0.425	0.765
y	0.425	-38.042	-0.356
z	0.765	-0.356	-40.325

Traceless
	x	y	z
x	4.073	0.425	0.765
y	0.425	-0.325	-0.356
z	0.765	-0.356	-3.748

Polar
3z²-r²	-7.496
x²-y²	2.931
xy	0.425
xz	0.765
yz	-0.356

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>	203.880
(<r²>)^1/2	14.279

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

using model chemistry: mPW1PW91/6-31G**

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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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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All results from a given calculation for C4H12N2 (1,2-Butanediamine)

using model chemistry: mPW1PW91/6-31G**

States and conformations

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