CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-267.668783
Energy at 298.15K	-267.683653
Nuclear repulsion energy	262.536983

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3498	3376	0.25
2	A	3495	3373	1.89
3	A	3397	3278	3.78
4	A	3382	3263	17.97
5	A	3142	3032	19.65
6	A	3107	2998	36.05
7	A	3094	2986	30.07
8	A	3065	2958	48.56
9	A	3057	2949	2.87
10	A	3041	2935	24.64
11	A	2948	2844	89.91
12	A	2895	2794	110.32
13	A	1711	1651	29.09
14	A	1676	1617	48.62
15	A	1578	1523	2.38
16	A	1576	1521	9.74
17	A	1565	1511	5.11
18	A	1548	1493	4.79
19	A	1463	1411	8.75
20	A	1446	1395	8.38
21	A	1424	1374	6.20
22	A	1404	1355	7.06
23	A	1371	1323	2.08
24	A	1337	1291	1.70
25	A	1290	1245	3.08
26	A	1278	1233	3.81
27	A	1206	1164	6.62
28	A	1153	1113	8.96
29	A	1109	1070	0.17
30	A	1084	1046	7.28
31	A	1048	1011	6.07
32	A	1019	984	2.34
33	A	970	936	5.90
34	A	905	873	1.92
35	A	870	839	21.56
36	A	804	776	121.57
37	A	786	758	26.64
38	A	742	716	153.95
39	A	611	589	27.90
40	A	448	432	8.53
41	A	396	382	39.44
42	A	382	369	54.66
43	A	314	303	16.31
44	A	267	258	4.09
45	A	238	229	20.15
46	A	218	210	6.13
47	A	163	157	11.59
48	A	83	80	2.13

Unscaled Zero Point Vibrational Energy (zpe) 36801.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35509.9 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 B3LYP/3-21G

A	B	C
0.18463	0.07384	0.06454

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.893	-0.577	-0.710
H2	1.675	0.247	-1.282
H3	2.884	-0.827	-0.763
C4	-2.411	-0.294	-0.142
H5	-3.046	-1.101	-0.521
H6	-2.788	0.002	0.845
H7	-2.527	0.557	-0.825
N8	0.078	1.490	-0.282
H9	0.529	2.271	0.208
H10	-0.845	1.784	-0.610
C11	-0.942	-0.762	-0.054
H12	-0.894	-1.669	0.561
H13	-0.540	-1.013	-1.038
C14	1.446	-0.285	0.665
H15	2.066	0.456	1.208
H16	1.437	-1.205	1.261
C17	0.007	0.276	0.580
H18	-0.345	0.493	1.606

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0269	1.0230	4.3502	4.9708	4.9663	4.5643	2.7846	3.2888	3.6173	2.9157	3.2523	2.4938	1.4751	2.1861	2.1187	2.4392	3.3934
H2	1.0269		1.6982	4.2760	4.9690	4.9500	4.2379	2.2580	2.7625	3.0276	3.0620	3.6977	2.5606	2.0315	2.5299	2.9386	2.5006	3.5327
H3	1.0230	1.6982		5.3571	5.9414	5.9530	5.5848	3.6707	4.0105	4.5548	3.8912	4.0908	3.4401	2.0976	2.4900	2.5167	3.3608	4.2159
C4	4.3502	4.2760	5.3571		1.0956	1.0971	1.0966	3.0649	3.9165	2.6430	1.5441	2.1652	2.1948	3.9398	4.7362	4.1958	2.5869	2.8179
H5	4.9708	4.9690	5.9414	1.0956		1.7745	1.7642	4.0664	4.9685	3.6303	2.1825	2.4753	2.5603	4.7171	5.6178	4.8258	3.5262	3.7897
H6	4.9663	4.9500	5.9530	1.0971	1.7745		1.7787	3.4201	4.0687	3.0112	2.1904	2.5416	3.1025	4.2471	4.8893	4.4137	2.8209	2.6055
H7	4.5643	4.2379	5.5848	1.0966	1.7642	1.7787		2.8196	3.6525	2.0927	2.2012	3.0892	2.5408	4.3252	5.0242	4.8132	2.9111	3.2668
N8	2.7846	2.2580	3.6707	3.0649	4.0664	3.4201	2.8196		1.0259	1.0229	2.4827	3.4117	2.6874	2.4329	2.6917	3.3903	1.4914	2.1763
H9	3.2888	2.7625	4.0105	3.9165	4.9685	4.0687	3.6525	1.0259		1.6719	3.3805	4.2040	3.6717	2.7535	2.5803	3.7438	2.0956	2.4244
H10	3.6173	3.0276	4.5548	2.6430	3.6303	3.0112	2.0927	1.0229	1.6719		2.6078	3.6472	2.8462	3.3400	3.6811	4.2009	2.1025	2.6132
C11	2.9157	3.0620	3.8912	1.5441	2.1825	2.1904	2.2012	2.4827	3.3805	2.6078		1.0974	1.0922	2.5383	3.4823	2.7539	1.5423	2.1639
H12	3.2523	3.6977	4.0908	2.1652	2.4753	2.5416	3.0892	3.4117	4.2040	3.6472	1.0974		1.7644	2.7205	3.7015	2.4776	2.1437	2.4628
H13	2.4938	2.5606	3.4401	2.1948	2.5603	3.1025	2.5408	2.6874	3.6717	2.8462	1.0922	1.7644		2.7154	3.7417	3.0385	2.1401	3.0484
C14	1.4751	2.0315	2.0976	3.9398	4.7171	4.2471	4.3252	2.4329	2.7535	3.3400	2.5383	2.7205	2.7154		1.1093	1.0966	1.5462	2.1669
H15	2.1861	2.5299	2.4900	4.7362	5.6178	4.8893	5.0242	2.6917	2.5803	3.6811	3.4823	3.7015	3.7417	1.1093		1.7774	2.1605	2.4441
H16	2.1187	2.9386	2.5167	4.1958	4.8258	4.4137	4.8132	3.3903	3.7438	4.2009	2.7539	2.4776	3.0385	1.0966	1.7774		2.1681	2.4850
C17	2.4392	2.5006	3.3608	2.5869	3.5262	2.8209	2.9111	1.4914	2.0956	2.1025	1.5423	2.1437	2.1401	1.5462	2.1605	2.1681		1.1053
H18	3.3934	3.5327	4.2159	2.8179	3.7897	2.6055	3.2668	2.1763	2.4244	2.6132	2.1639	2.4628	3.0484	2.1669	2.4441	2.4850	1.1053

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	114.797	N1	C14	H16	110.074
N1	C14	C17	107.650	H2	N1	H3	111.876
H2	N1	C14	107.212	H3	N1	C14	112.964
C4	C11	H12	108.929	C4	C11	H13	111.568
C4	C11	C17	113.890	H5	C4	H6	108.043
H5	C4	H7	107.176	H5	C4	C11	110.382
H6	C4	H7	108.349	H6	C4	C11	110.921
H7	C4	C11	111.815	N8	C17	C11	109.834
N8	C17	C14	106.429	N8	C17	H18	113.041
H9	N8	H10	109.375	H9	N8	C17	111.365
H10	N8	C17	112.138	C11	C17	C14	110.545
C11	C17	H18	108.503	H12	C11	H13	107.368
H12	C11	C17	107.400	H13	C11	C17	107.412
C14	C17	H18	108.476	H15	C14	H16	107.367
H15	C14	C17	107.766	H16	C14	C17	109.059

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	N	-0.667	-0.947
2	H	0.282	0.362
3	H	0.253	0.381
4	C	-0.569	-0.295
5	H	0.193	0.082
6	H	0.181	0.071
7	H	0.175	0.069
8	N	-0.661	-0.929
9	H	0.261	0.366
10	H	0.273	0.364
11	C	-0.352	0.075
12	H	0.184	0.001
13	H	0.225	0.030
14	C	-0.182	0.130
15	H	0.141	0.007
16	H	0.184	0.031
17	C	-0.078	0.229
18	H	0.158	-0.025

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

	x	y	z	Total
	-0.109	1.622	1.114	1.971
CHELPG
AIM
ESP	-0.075	1.648	1.091	1.978

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.757	0.105	0.746
y	0.105	-37.764	-0.561
z	0.746	-0.561	-40.287

Traceless
	x	y	z
x	3.269	0.105	0.746
y	0.105	0.258	-0.561
z	0.746	-0.561	-3.527

Polar
3z²-r²	-7.053
x²-y²	2.008
xy	0.105
xz	0.746
yz	-0.561

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

	x	y	z
x	8.930	-0.077	0.169
y	-0.077	7.604	-0.123
z	0.169	-0.123	7.319

<r²> (average value of r²) Å²

<r²>	204.022
(<r²>)^1/2	14.284

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

using model chemistry: B3LYP/3-21G

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: B3LYP/3-21G

States and conformations

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