CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-269.098092
Energy at 298.15K	-269.112834
HF Energy	-269.098092
Nuclear repulsion energy	262.922038

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3487	7.58
2	A	3653	3479	2.53
3	A	3561	3391	4.02
4	A	3559	3389	0.27
5	A	3146	2996	41.46
6	A	3137	2988	37.88
7	A	3118	2970	15.83
8	A	3089	2941	45.42
9	A	3076	2929	14.49
10	A	3052	2906	36.64
11	A	2969	2827	129.22
12	A	2951	2810	62.85
13	A	1666	1586	55.52
14	A	1653	1574	58.88
15	A	1522	1449	7.23
16	A	1515	1443	10.40
17	A	1505	1433	7.16
18	A	1489	1418	2.30
19	A	1444	1375	0.82
20	A	1435	1367	10.95
21	A	1420	1352	6.09
22	A	1403	1336	16.77
23	A	1354	1289	1.65
24	A	1314	1252	1.23
25	A	1293	1231	3.08
26	A	1267	1207	1.94
27	A	1204	1146	4.09
28	A	1168	1113	6.69
29	A	1118	1065	5.42
30	A	1080	1029	6.65
31	A	1072	1021	1.78
32	A	1021	972	3.13
33	A	991	944	20.91
34	A	930	886	12.06
35	A	902	859	65.60
36	A	847	807	151.06
37	A	816	777	55.90
38	A	768	732	1.49
39	A	630	600	20.99
40	A	452	431	5.23
41	A	389	371	3.57
42	A	340	324	30.49
43	A	277	264	51.25
44	A	254	242	21.94
45	A	231	220	5.45
46	A	217	206	2.10
47	A	145	138	4.76
48	A	68	65	0.68

Unscaled Zero Point Vibrational Energy (zpe) 37086.1 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35317.1 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 wB97X-D/6-31+G**

A	B	C
0.18746	0.07327	0.06322

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.990	-0.624	-0.635
H2	1.881	0.146	-1.292
H3	2.981	-0.827	-0.557
C4	-2.424	-0.342	-0.103
H5	-3.057	-1.171	-0.434
H6	-2.765	-0.042	0.895
H7	-2.613	0.490	-0.790
N8	0.021	1.506	-0.325
H9	0.509	2.256	0.156
H10	-0.916	1.848	-0.510
C11	-0.952	-0.758	-0.089
H12	-0.846	-1.675	0.503
H13	-0.612	-1.001	-1.099
C14	1.431	-0.224	0.655
H15	2.024	0.563	1.156
H16	1.431	-1.091	1.326
C17	-0.009	0.292	0.510
H18	-0.372	0.518	1.529

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0175	1.0143	4.4551	5.0809	5.0290	4.7384	2.9167	3.3335	3.8174	2.9949	3.2321	2.6699	1.4620	2.1491	2.0924	2.4794	3.4006
H2	1.0175		1.6417	4.4931	5.1826	5.1386	4.5352	2.4987	2.9037	3.3667	3.2075	3.7386	2.7512	2.0322	2.4873	2.9302	2.6157	3.6291
H3	1.0143	1.6417		5.4455	6.0491	5.9782	5.7514	3.7754	4.0150	4.7269	3.9606	4.0609	3.6377	2.0577	2.4044	2.4532	3.3660	4.1710
C4	4.4551	4.4931	5.4455		1.0939	1.0966	1.0955	3.0729	3.9275	2.6902	1.5302	2.1522	2.1702	3.9312	4.7111	4.1792	2.5716	2.7599
H5	5.0809	5.1826	6.0491	1.0939		1.7680	1.7554	4.0805	4.9813	3.7018	2.1735	2.4537	2.5398	4.7150	5.5998	4.8219	3.5109	3.7307
H6	5.0290	5.1386	5.9782	1.0966	1.7680		1.7735	3.4124	4.0680	2.9937	2.1840	2.5497	3.0874	4.2072	4.8346	4.3467	2.8029	2.5386
H7	4.7384	4.5352	5.7514	1.0955	1.7554	1.7735		2.8612	3.7103	2.1916	2.1929	3.0787	2.5143	4.3538	5.0299	4.8304	2.9177	3.2257
N8	2.9167	2.4987	3.7754	3.0729	4.0805	3.4124	2.8612		1.0167	1.0148	2.4747	3.3989	2.6987	2.4372	2.6638	3.3846	1.4733	2.1372
H9	3.3335	2.9037	4.0150	3.9275	4.9813	4.0680	3.7103	1.0167		1.6256	3.3583	4.1725	3.6665	2.6922	2.4822	3.6632	2.0616	2.3838
H10	3.8174	3.3667	4.7269	2.6902	3.7018	2.9937	2.1916	1.0148	1.6256		2.6399	3.6662	2.9253	3.3407	3.6158	4.1854	2.0698	2.4947
C11	2.9949	3.2075	3.9606	1.5302	2.1735	2.1840	2.1929	2.4747	3.3583	2.6399		1.0966	1.0932	2.5529	3.4858	2.7911	1.5333	2.1404
H12	3.2321	3.7386	4.0609	2.1522	2.4537	2.5497	3.0787	3.3989	4.1725	3.6662	1.0966		1.7541	2.7050	3.6979	2.4911	2.1380	2.4666
H13	2.6699	2.7512	3.6377	2.1702	2.5398	3.0874	2.5143	2.6987	3.6665	2.9253	1.0932	1.7541		2.8032	3.8057	3.1726	2.1513	3.0450
C14	1.4620	2.0322	2.0577	3.9312	4.7150	4.2072	4.3538	2.4372	2.6922	3.3407	2.5529	2.7050	2.8032		1.1051	1.0964	1.5367	2.1362
H15	2.1491	2.4873	2.4044	4.7111	5.5998	4.8346	5.0299	2.6638	2.4822	3.6158	3.4858	3.6979	3.8057	1.1051		1.7651	2.1504	2.4251
H16	2.0924	2.9302	2.4532	4.1792	4.8219	4.3467	4.8304	3.3846	3.6632	4.1854	2.7911	2.4911	3.1726	1.0964	1.7651		2.1568	2.4243
C17	2.4794	2.6157	3.3660	2.5716	3.5109	2.8029	2.9177	1.4733	2.0616	2.0698	1.5333	2.1380	2.1513	1.5367	2.1504	2.1568		1.1045
H18	3.4006	3.6291	4.1710	2.7599	3.7307	2.5386	3.2257	2.1372	2.3838	2.4947	2.1404	2.4666	3.0450	2.1362	2.4251	2.4243	1.1045

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	112.941	N1	C14	H16	108.899
N1	C14	C17	111.524	H2	N1	H3	107.795
H2	N1	C14	108.761	H3	N1	C14	111.101
C4	C11	H12	108.918	C4	C11	H13	110.534
C4	C11	C17	114.163	H5	C4	H6	107.632
H5	C4	H7	106.593	H5	C4	C11	110.745
H6	C4	H7	108.005	H6	C4	C11	111.424
H7	C4	C11	112.205	N8	C17	C11	110.776
N8	C17	C14	108.118	N8	C17	H18	111.210
H9	N8	H10	106.298	H9	N8	C17	110.431
H10	N8	C17	111.248	C11	C17	C14	112.520
C11	C17	H18	107.360	H12	C11	H13	106.459
H12	C11	C17	107.616	H13	C11	C17	108.831
C14	C17	H18	106.817	H15	C14	H16	106.593
H15	C14	C17	107.855	H16	C14	C17	108.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.663
2	H	0.317
3	H	0.292
4	C	-0.574
5	H	0.164
6	H	0.153
7	H	0.141
8	N	-0.686
9	H	0.290
10	H	0.287
11	C	-0.216
12	H	0.147
13	H	0.187
14	C	-0.325
15	H	0.114
16	H	0.143
17	C	0.108
18	H	0.122

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

	x	y	z	Total
	0.020	1.330	1.379	1.916
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.057	0.399	1.138
y	0.399	-39.345	-0.467
z	1.138	-0.467	-41.498

Traceless
	x	y	z
x	4.365	0.399	1.138
y	0.399	-0.568	-0.467
z	1.138	-0.467	-3.797

Polar
3z²-r²	-7.594
x²-y²	3.289
xy	0.399
xz	1.138
yz	-0.467

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

	x	y	z
x	10.575	0.060	0.043
y	0.060	9.370	0.068
z	0.043	0.068	9.087

<r²> (average value of r²) Å²

<r²>	206.430
(<r²>)^1/2	14.368

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

using model chemistry: wB97X-D/6-31+G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H12N2 (1,2-Butanediamine)

using model chemistry: wB97X-D/6-31+G**

States and conformations

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