CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-269.140470
Energy at 298.15K	-269.155268
Nuclear repulsion energy	262.160618

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3557	3416	0.89
2	A	3553	3412	0.35
3	A	3469	3331	5.30
4	A	3466	3329	3.29
5	A	3121	2997	42.26
6	A	3109	2986	41.05
7	A	3091	2968	20.67
8	A	3060	2939	56.01
9	A	3050	2929	8.55
10	A	3038	2917	28.84
11	A	2934	2817	124.92
12	A	2913	2797	77.75
13	A	1695	1627	36.18
14	A	1676	1610	43.30
15	A	1543	1481	4.21
16	A	1538	1477	6.52
17	A	1530	1469	3.79
18	A	1510	1450	1.60
19	A	1448	1391	12.56
20	A	1445	1388	3.71
21	A	1440	1383	0.76
22	A	1406	1350	15.19
23	A	1363	1309	3.10
24	A	1320	1268	0.99
25	A	1303	1251	2.12
26	A	1276	1225	1.35
27	A	1206	1158	4.92
28	A	1161	1115	7.59
29	A	1112	1068	1.07
30	A	1086	1042	5.02
31	A	1063	1021	2.30
32	A	1021	980	2.26
33	A	985	946	29.00
34	A	933	896	67.85
35	A	928	891	27.08
36	A	877	842	138.34
37	A	823	791	18.77
38	A	771	740	1.31
39	A	623	599	19.12
40	A	446	429	5.67
41	A	385	370	5.90
42	A	343	329	41.97
43	A	283	272	40.84
44	A	278	267	22.56
45	A	239	229	9.38
46	A	218	209	3.30
47	A	145	139	5.60
48	A	87	83	1.02

Unscaled Zero Point Vibrational Energy (zpe) 36932.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 35466.5 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/6-31G*

A	B	C
0.18643	0.07277	0.06288

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.962	-0.634	-0.648
H2	1.843	0.149	-1.291
H3	2.960	-0.822	-0.582
C4	-2.422	-0.336	-0.110
H5	-3.053	-1.162	-0.456
H6	-2.782	-0.038	0.883
H7	-2.596	0.502	-0.796
N8	0.032	1.499	-0.335
H9	0.514	2.252	0.156
H10	-0.913	1.837	-0.504
C11	-0.948	-0.758	-0.071
H12	-0.852	-1.667	0.537
H13	-0.597	-1.018	-1.074
C14	1.438	-0.222	0.655
H15	2.037	0.568	1.151
H16	1.444	-1.086	1.331
C17	-0.003	0.298	0.523
H18	-0.356	0.528	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	4.4262	5.0458	5.0207	4.6996	2.8933	3.3270	3.7934	2.9687	3.2235	2.6224	1.4634	2.1650	2.0953	2.4695	3.3967
H2	1.0194		1.6409	4.4515	5.1366	5.1142	4.4806	2.4528	2.8776	3.3263	3.1778	3.7287	2.7136	2.0210	2.4847	2.9253	2.5916	3.6094
H3	1.0179	1.6409		5.4238	6.0233	5.9777	5.7156	3.7445	3.9969	4.6986	3.9412	4.0616	3.5962	2.0505	2.4051	2.4547	3.3541	4.1647
C4	4.4262	4.4515	5.4238		1.0958	1.0979	1.0972	3.0716	3.9218	2.6739	1.5336	2.1572	2.1733	3.9362	4.7211	4.1927	2.5796	2.7850
H5	5.0458	5.1366	6.0233	1.0958		1.7693	1.7593	4.0754	4.9746	3.6840	2.1779	2.4662	2.5363	4.7205	5.6110	4.8388	3.5205	3.7599
H6	5.0207	5.1142	5.9777	1.0979	1.7693		1.7736	3.4298	4.0783	2.9884	2.1897	2.5496	3.0931	4.2306	4.8651	4.3773	2.8232	2.5783
H7	4.6996	4.4806	5.7156	1.0972	1.7593	1.7736		2.8479	3.6928	2.1672	2.1980	3.0862	2.5267	4.3477	5.0264	4.8340	2.9167	3.2414
N8	2.8933	2.4528	3.7445	3.0716	4.0754	3.4298	2.8479		1.0198	1.0179	2.4740	3.4007	2.6974	2.4324	2.6641	3.3841	1.4757	2.1525
H9	3.3270	2.8776	3.9969	3.9218	4.9746	4.0783	3.6928	1.0198		1.6263	3.3529	4.1672	3.6656	2.6868	2.4791	3.6588	2.0531	2.3792
H10	3.7934	3.3263	4.6986	2.6739	3.6840	2.9884	2.1672	1.0179	1.6263		2.6305	3.6557	2.9280	3.3329	3.6134	4.1795	2.0617	2.4960
C11	2.9687	3.1778	3.9412	1.5336	2.1779	2.1897	2.1980	2.4740	3.3529	2.6305		1.0979	1.0944	2.5504	3.4871	2.7911	1.5364	2.1488
H12	3.2235	3.7287	4.0616	2.1572	2.4662	2.5496	3.0862	3.4007	4.1672	3.6557	1.0979		1.7558	2.7108	3.7044	2.4977	2.1413	2.4662
H13	2.6224	2.7136	3.5962	2.1733	2.5363	3.0931	2.5267	2.6974	3.6656	2.9280	1.0944	1.7558		2.7865	3.7957	3.1550	2.1532	3.0521
C14	1.4634	2.0210	2.0505	3.9362	4.7205	4.2306	4.3477	2.4324	2.6868	3.3329	2.5504	2.7108	2.7865		1.1086	1.0979	1.5372	2.1390
H15	2.1650	2.4847	2.4051	4.7211	5.6110	4.8651	5.0264	2.6641	2.4791	3.6134	3.4871	3.7044	3.7957	1.1086		1.7670	2.1515	2.4262
H16	2.0953	2.9253	2.4547	4.1927	4.8388	4.3773	4.8340	3.3841	3.6588	4.1795	2.7911	2.4977	3.1550	1.0979	1.7670		2.1593	2.4271
C17	2.4695	2.5916	3.3541	2.5796	3.5205	2.8232	2.9167	1.4757	2.0531	2.0617	1.5364	2.1413	2.1532	1.5372	2.1515	2.1593		1.1071
H18	3.3967	3.6094	4.1647	2.7850	3.7599	2.5783	3.2414	2.1525	2.3792	2.4960	2.1488	2.4662	3.0521	2.1390	2.4262	2.4271	1.1071

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	113.935	N1	C14	H16	108.945
N1	C14	C17	110.750	H2	N1	H3	107.308
H2	N1	C14	107.633	H3	N1	C14	110.159
C4	C11	H12	108.995	C4	C11	H13	110.467
C4	C11	C17	114.334	H5	C4	H6	107.518
H5	C4	H7	106.690	H5	C4	C11	110.744
H6	C4	H7	107.804	H6	C4	C11	111.559
H7	C4	C11	112.275	N8	C17	C11	110.423
N8	C17	C14	107.654	N8	C17	H18	112.110
H9	N8	H10	105.901	H9	N8	C17	109.357
H10	N8	C17	110.189	C11	C17	C14	112.153
C11	C17	H18	107.646	H12	C11	H13	106.425
H12	C11	C17	107.587	H13	C11	C17	108.701
C14	C17	H18	106.853	H15	C14	H16	106.406
H15	C14	C17	107.710	H16	C14	C17	108.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	N	-0.723	-0.943	-0.958
2	H	0.314	0.346	0.356
3	H	0.290	0.362	0.367
4	C	-0.459	-0.151	-0.264
5	H	0.148	0.033	0.063
6	H	0.138	0.023	0.056
7	H	0.138	0.028	0.063
8	N	-0.737	-0.938	-0.928
9	H	0.292	0.348	0.352
10	H	0.302	0.345	0.345
11	C	-0.236	0.178	0.160
12	H	0.130	-0.052	-0.029
13	H	0.165	-0.011	0.013
14	C	-0.123	0.269	0.252
15	H	0.098	-0.046	-0.035
16	H	0.133	-0.007	0.002
17	C	0.030	0.308	0.246
18	H	0.100	-0.090	-0.062

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

	x	y	z	Total
	0.047	1.491	1.243	1.942
CHELPG	0.081	1.525	1.226	1.958
AIM
ESP	0.075	1.522	1.242	1.965

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.412	0.426	0.807
y	0.426	-38.468	-0.303
z	0.807	-0.303	-40.724

Traceless
	x	y	z
x	4.184	0.426	0.807
y	0.426	-0.400	-0.303
z	0.807	-0.303	-3.784

Polar
3z²-r²	-7.568
x²-y²	3.055
xy	0.426
xz	0.807
yz	-0.303

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

	x	y	z
x	9.564	-0.030	0.123
y	-0.030	8.195	-0.095
z	0.123	-0.095	7.803

<r²> (average value of r²) Å²

<r²>	206.984
(<r²>)^1/2	14.387

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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