CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-269.140482
Energy at 298.15K	-269.155292
Nuclear repulsion energy	262.165497

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3408	0.91
2	A	3553	3404	0.34
3	A	3469	3323	5.34
4	A	3466	3321	3.19
5	A	3119	2988	43.03
6	A	3109	2978	41.27
7	A	3090	2960	18.67
8	A	3059	2931	56.23
9	A	3049	2921	8.84
10	A	3037	2909	28.86
11	A	2932	2809	126.42
12	A	2912	2790	76.53
13	A	1696	1624	36.04
14	A	1678	1608	43.47
15	A	1543	1478	4.23
16	A	1539	1474	6.61
17	A	1530	1466	3.70
18	A	1510	1446	1.56
19	A	1448	1387	13.26
20	A	1445	1384	3.02
21	A	1441	1381	0.64
22	A	1406	1347	15.29
23	A	1363	1306	3.06
24	A	1319	1264	0.99
25	A	1303	1248	2.19
26	A	1276	1222	1.33
27	A	1206	1155	4.86
28	A	1162	1113	7.59
29	A	1113	1066	1.21
30	A	1086	1040	4.89
31	A	1064	1019	2.31
32	A	1021	978	2.33
33	A	985	944	29.08
34	A	933	894	66.46
35	A	928	889	28.06
36	A	877	840	139.24
37	A	824	789	18.44
38	A	772	740	1.34
39	A	624	598	18.83
40	A	447	428	5.51
41	A	386	370	6.20
42	A	344	329	44.61
43	A	285	273	42.57
44	A	281	269	20.25
45	A	242	232	8.52
46	A	219	210	2.51
47	A	146	139	5.18
48	A	84	80	0.95

Unscaled Zero Point Vibrational Energy (zpe) 36937.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 35386.4 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 B3LYPultrafine/6-31G*

A	B	C
0.18651	0.07276	0.06288

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.962	-0.632	-0.649
H2	1.843	0.152	-1.289
H3	2.960	-0.821	-0.582
C4	-2.422	-0.335	-0.110
H5	-3.054	-1.162	-0.452
H6	-2.781	-0.034	0.883
H7	-2.597	0.501	-0.798
N8	0.033	1.499	-0.334
H9	0.514	2.251	0.158
H10	-0.912	1.837	-0.504
C11	-0.948	-0.757	-0.072
H12	-0.853	-1.667	0.535
H13	-0.598	-1.017	-1.076
C14	1.438	-0.223	0.655
H15	2.037	0.565	1.153
H16	1.442	-1.090	1.329
C17	-0.003	0.298	0.523
H18	-0.356	0.526	1.547

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0194	1.0179	4.4267	5.0474	5.0199	4.7005	2.8919	3.3260	3.7919	2.9692	3.2243	2.6233	1.4633	2.1649	2.0955	2.4692	3.3966
H2	1.0194		1.6411	4.4515	5.1386	5.1119	4.4811	2.4502	2.8751	3.3234	3.1778	3.7290	2.7146	2.0205	2.4844	2.9251	2.5904	3.6081
H3	1.0179	1.6411		5.4243	6.0249	5.9770	5.7166	3.7432	3.9959	4.6971	3.9418	4.0625	3.5972	2.0505	2.4050	2.4555	3.3540	4.1647
C4	4.4267	4.4515	5.4243		1.0958	1.0979	1.0972	3.0719	3.9217	2.6742	1.5336	2.1571	2.1734	3.9362	4.7211	4.1919	2.5795	2.7846
H5	5.0474	5.1386	6.0249	1.0958		1.7693	1.7592	4.0768	4.9753	3.6856	2.1779	2.4646	2.5379	4.7203	5.6107	4.8367	3.5203	3.7583
H6	5.0199	5.1119	5.9770	1.0979	1.7693		1.7736	3.4270	4.0747	2.9859	2.1895	2.5509	3.0930	4.2291	4.8628	4.3761	2.8212	2.5757
H7	4.7005	4.4811	5.7166	1.0972	1.7592	1.7736		2.8509	3.6958	2.1703	2.1983	3.0861	2.5257	4.3496	5.0292	4.8349	2.9190	3.2441
N8	2.8919	2.4502	3.7432	3.0719	4.0768	3.4270	2.8509		1.0198	1.0179	2.4738	3.4004	2.6971	2.4324	2.6649	3.3841	1.4756	2.1527
H9	3.3260	2.8751	3.9959	3.9217	4.9753	4.0747	3.6958	1.0198		1.6264	3.3528	4.1672	3.6656	2.6874	2.4805	3.6597	2.0532	2.3795
H10	3.7919	3.3234	4.6971	2.6742	3.6856	2.9859	2.1703	1.0179	1.6264		2.6302	3.6556	2.9269	3.3331	3.6145	4.1797	2.0620	2.4971
C11	2.9692	3.1778	3.9418	1.5336	2.1779	2.1895	2.1983	2.4738	3.3528	2.6302		1.0979	1.0945	2.5504	3.4871	2.7904	1.5363	2.1487
H12	3.2243	3.7290	4.0625	2.1571	2.4646	2.5509	3.0861	3.4004	4.1672	3.6556	1.0979		1.7558	2.7105	3.7038	2.4964	2.1412	2.4661
H13	2.6233	2.7146	3.5972	2.1734	2.5379	3.0930	2.5257	2.6971	3.6656	2.9269	1.0945	1.7558		2.7869	3.7963	3.1544	2.1533	3.0522
C14	1.4633	2.0205	2.0505	3.9362	4.7203	4.2291	4.3496	2.4324	2.6874	3.3331	2.5504	2.7105	2.7869		1.1087	1.0979	1.5373	2.1390
H15	2.1649	2.4844	2.4050	4.7211	5.6107	4.8628	5.0292	2.6649	2.4805	3.6145	3.4871	3.7038	3.7963	1.1087		1.7671	2.1516	2.4259
H16	2.0955	2.9251	2.4555	4.1919	4.8367	4.3761	4.8349	3.3841	3.6597	4.1797	2.7904	2.4964	3.1544	1.0979	1.7671		2.1592	2.4274
C17	2.4692	2.5904	3.3540	2.5795	3.5203	2.8212	2.9190	1.4756	2.0532	2.0620	1.5363	2.1412	2.1533	1.5373	2.1516	2.1592		1.1072
H18	3.3966	3.6081	4.1647	2.7846	3.7583	2.5757	3.2441	2.1527	2.3795	2.4971	2.1487	2.4661	3.0522	2.1390	2.4259	2.4274	1.1072

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	113.932	N1	C14	H16	108.969
N1	C14	C17	110.733	H2	N1	H3	107.319
H2	N1	C14	107.599	H3	N1	C14	110.171
C4	C11	H12	108.987	C4	C11	H13	110.471
C4	C11	C17	114.334	H5	C4	H6	107.521
H5	C4	H7	106.682	H5	C4	C11	110.743
H6	C4	H7	107.803	H6	C4	C11	111.545
H7	C4	C11	112.295	N8	C17	C11	110.419
N8	C17	C14	107.655	N8	C17	H18	112.130
H9	N8	H10	105.908	H9	N8	C17	109.372
H10	N8	C17	110.222	C11	C17	C14	112.151
C11	C17	H18	107.636	H12	C11	H13	106.426
H12	C11	C17	107.580	H13	C11	C17	108.709
C14	C17	H18	106.847	H15	C14	H16	106.410
H15	C14	C17	107.712	H16	C14	C17	108.903

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.723
2	H	0.314
3	H	0.290
4	C	-0.459
5	H	0.148
6	H	0.138
7	H	0.138
8	N	-0.737
9	H	0.292
10	H	0.302
11	C	-0.236
12	H	0.130
13	H	0.165
14	C	-0.123
15	H	0.098
16	H	0.133
17	C	0.030
18	H	0.100

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

	x	y	z	Total
	0.044	1.491	1.244	1.943
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.418	0.428	0.815
y	0.428	-38.459	-0.308
z	0.815	-0.308	-40.729

Traceless
	x	y	z
x	4.176	0.428	0.815
y	0.428	-0.386	-0.308
z	0.815	-0.308	-3.790

Polar
3z²-r²	-7.580
x²-y²	3.042
xy	0.428
xz	0.815
yz	-0.308

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

	x	y	z
x	9.563	-0.030	0.121
y	-0.030	8.192	-0.096
z	0.121	-0.096	7.801

<r²> (average value of r²) Å²

<r²>	206.982
(<r²>)^1/2	14.387

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

using model chemistry: B3LYPultrafine/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 (1,2-Butanediamine)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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