CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-266.240025
Energy at 298.15K	-266.255052
Nuclear repulsion energy	266.940725

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3455	3393	3.13
2	A	3455	3392	3.67
3	A	3349	3288	2.13
4	A	3187	3130	71.58
5	A	3059	3004	16.99
6	A	3051	2997	24.27
7	A	3024	2970	10.28
8	A	2988	2935	20.76
9	A	2976	2923	29.66
10	A	2965	2912	18.85
11	A	2879	2827	78.78
12	A	2789	2739	133.01
13	A	1633	1603	49.61
14	A	1581	1553	96.12
15	A	1516	1489	6.12
16	A	1512	1484	11.83
17	A	1492	1465	11.03
18	A	1484	1458	6.27
19	A	1395	1370	18.50
20	A	1386	1361	3.57
21	A	1374	1349	5.05
22	A	1350	1326	8.27
23	A	1313	1290	8.18
24	A	1284	1260	11.34
25	A	1244	1221	11.97
26	A	1228	1206	1.84
27	A	1169	1148	9.21
28	A	1139	1119	9.28
29	A	1102	1083	4.84
30	A	1073	1054	4.05
31	A	1055	1036	8.70
32	A	1016	998	11.93
33	A	972	955	5.08
34	A	916	900	1.16
35	A	865	850	25.91
36	A	825	810	112.90
37	A	783	769	14.35
38	A	696	684	161.33
39	A	622	611	36.04
40	A	460	451	31.83
41	A	426	418	112.02
42	A	398	391	6.12
43	A	356	349	10.24
44	A	312	306	10.62
45	A	254	249	9.00
46	A	226	222	8.68
47	A	178	175	11.01
48	A	90	88	2.85

Unscaled Zero Point Vibrational Energy (zpe) 35951.6 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 35304.5 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 LSDA/3-21G*

A	B	C
0.18945	0.07776	0.06900

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.784	-0.487	-0.778
H2	1.415	0.381	-1.232
H3	2.771	-0.693	-0.973
C4	-2.331	-0.247	-0.197
H5	-3.007	-1.050	-0.538
H6	-2.742	0.165	0.745
H7	-2.369	0.545	-0.970
N8	0.070	1.438	-0.210
H9	0.554	2.228	0.245
H10	-0.863	1.718	-0.546
C11	-0.919	-0.773	0.005
H12	-0.940	-1.660	0.667
H13	-0.431	-1.076	-0.941
C14	1.450	-0.337	0.624
H15	2.104	0.359	1.215
H16	1.442	-1.309	1.156
C17	0.029	0.240	0.635
H18	-0.288	0.436	1.687

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0467	1.0275	4.1627	4.8297	4.8193	4.2833	2.6388	3.1509	3.4529	2.8288	3.2989	2.2976	1.4486	2.1887	2.1292	2.3676	3.3499
H2	1.0467		1.7495	3.9362	4.6989	4.6074	3.7960	1.9918	2.5161	2.7286	2.8823	3.6488	2.3693	1.9896	2.5418	2.9253	2.3292	3.3795
H3	1.0275	1.7495		5.1804	5.8057	5.8381	5.2872	3.5238	3.8638	4.3822	3.8190	4.1712	3.2254	2.1028	2.5177	2.5846	3.3134	4.2085
C4	4.1627	3.9362	5.1804		1.1042	1.1071	1.1071	2.9331	3.8267	2.4774	1.5202	2.1636	2.2028	3.8706	4.6939	4.1471	2.5491	2.8622
H5	4.8297	4.6989	5.8057	1.1042		1.7875	1.7716	3.9708	4.9034	3.5018	2.1749	2.4694	2.6074	4.6612	5.5843	4.7680	3.5009	3.8153
H6	4.8193	4.6074	5.8381	1.1071	1.7875		1.7960	3.2307	3.9202	2.7582	2.1791	2.5662	3.1183	4.2238	4.8726	4.4551	2.7736	2.6425
H7	4.2833	3.7960	5.2872	1.1071	1.7716	1.7960		2.7066	3.5855	1.9559	2.1883	3.0961	2.5265	4.2314	4.9819	4.7416	2.9017	3.3773
N8	2.6388	1.9918	3.5238	2.9331	3.9708	3.2307	2.7066		1.0323	1.0308	2.4312	3.3741	2.6654	2.3974	2.7072	3.3600	1.4665	2.1749
H9	3.1509	2.5161	3.8638	3.8267	4.9034	3.9202	3.5855	1.0323		1.7011	3.3515	4.1864	3.6460	2.7428	2.6142	3.7583	2.0931	2.4494
H10	3.4529	2.7286	4.3822	2.4774	3.5018	2.7582	1.9559	1.0308	1.7011		2.5518	3.5903	2.8550	3.3078	3.7081	4.1681	2.0919	2.6384
C11	2.8288	2.8823	3.8190	1.5202	2.1749	2.1791	2.1883	2.4312	3.3515	2.5518		1.1073	1.1071	2.4876	3.4477	2.6814	1.5234	2.1656
H12	3.2989	3.6488	4.1712	2.1636	2.4694	2.5662	3.0961	3.3741	4.1864	3.5903	1.1073		1.7851	2.7323	3.6937	2.4569	2.1325	2.4206
H13	2.2976	2.3693	3.2254	2.2028	2.6074	3.1183	2.5265	2.6654	3.6460	2.8550	1.1071	1.7851		2.5563	3.6243	2.8217	2.1040	3.0357
C14	1.4486	1.9896	2.1028	3.8706	4.6612	4.2238	4.2314	2.3974	2.7428	3.3078	2.4876	2.7323	2.5563		1.1231	1.1083	1.5341	2.1795
H15	2.1887	2.5418	2.5177	4.6939	5.5843	4.8726	4.9819	2.7072	2.6142	3.7081	3.4477	3.6937	3.6243	1.1231		1.7954	2.1583	2.4395
H16	2.1292	2.9253	2.5846	4.1471	4.7680	4.4551	4.7416	3.3600	3.7583	4.1681	2.6814	2.4569	2.8217	1.1083	1.7954		2.1603	2.5138
C17	2.3676	2.3292	3.3134	2.5491	3.5009	2.7736	2.9017	1.4665	2.0931	2.0919	1.5234	2.1325	2.1040	1.5341	2.1583	2.1603		1.1161
H18	3.3499	3.3795	4.2085	2.8622	3.8153	2.6425	3.3773	2.1749	2.4494	2.6384	2.1656	2.4206	3.0357	2.1795	2.4395	2.5138	1.1161

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	116.074	N1	C14	H16	112.070
N1	C14	C17	105.045	H2	N1	H3	115.017
H2	N1	C14	104.599	H3	N1	C14	115.201
C4	C11	H12	109.865	C4	C11	H13	113.005
C4	C11	C17	113.764	H5	C4	H6	107.861
H5	C4	H7	106.480	H5	C4	C11	110.945
H6	C4	H7	108.409	H6	C4	C11	111.103
H7	C4	C11	111.840	N8	C17	C11	108.794
N8	C17	C14	106.038	N8	C17	H18	114.040
H9	N8	H10	111.081	H9	N8	C17	112.627
H10	N8	C17	112.617	C11	C17	C14	108.901
C11	C17	H18	109.290	H12	C11	H13	107.434
H12	C11	C17	107.255	H13	C11	C17	105.133
C14	C17	H18	109.637	H15	C14	H16	107.140
H15	C14	C17	107.622	H16	C14	C17	108.608

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.665
2	H	0.287
3	H	0.268
4	C	-0.649
5	H	0.221
6	H	0.205
7	H	0.198
8	N	-0.651
9	H	0.282
10	H	0.290
11	C	-0.390
12	H	0.204
13	H	0.244
14	C	-0.242
15	H	0.154
16	H	0.204
17	C	-0.138
18	H	0.179

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

	x	y	z	Total
	-0.196	1.846	0.931	2.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.008	0.186	0.354
y	0.186	-37.087	-0.684
z	0.354	-0.684	-40.390

Traceless
	x	y	z
x	2.731	0.186	0.354
y	0.186	1.112	-0.684
z	0.354	-0.684	-3.842

Polar
3z²-r²	-7.685
x²-y²	1.079
xy	0.186
xz	0.354
yz	-0.684

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

	x	y	z
x	9.289	-0.015	0.155
y	-0.015	7.719	-0.078
z	0.155	-0.078	7.618

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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: LSDA/3-21G*

States and conformations

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