CCCBDB calculation results Page

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

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-264.328386
Energy at 298.15K	-264.343158
Nuclear repulsion energy	263.538862

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3305	0.32
2	A	3557	3185	13.21
3	A	3505	3139	4.26
4	A	3466	3103	0.09
5	A	3449	3089	1.24
6	A	3431	3073	1.56
7	A	3352	3001	6.82
8	A	3331	2983	0.25
9	A	3295	2951	9.07
10	A	3286	2943	2.09
11	A	3234	2896	17.15
12	A	3178	2846	231.49
13	A	1829	1638	81.42
14	A	1764	1580	12.23
15	A	1653	1480	9.52
16	A	1651	1479	6.12
17	A	1643	1471	0.83
18	A	1618	1449	2.09
19	A	1565	1402	38.36
20	A	1535	1375	5.22
21	A	1504	1347	4.83
22	A	1441	1290	9.37
23	A	1406	1259	16.33
24	A	1389	1244	17.54
25	A	1362	1220	5.52
26	A	1314	1177	0.19
27	A	1261	1129	2.47
28	A	1244	1114	18.77
29	A	1174	1052	8.24
30	A	1156	1035	4.42
31	A	1143	1024	1.81
32	A	1086	973	1.73
33	A	1049	939	26.74
34	A	1014	908	5.45
35	A	989	886	5.93
36	A	928	831	74.77
37	A	881	789	29.46
38	A	822	736	0.10
39	A	684	612	8.04
40	A	550	492	82.19
41	A	445	398	27.50
42	A	430	385	2.18
43	A	379	339	8.37
44	A	280	251	21.86
45	A	260	233	4.26
46	A	229	205	5.03
47	A	144	129	7.29
48	A	81	73	6.24

Unscaled Zero Point Vibrational Energy (zpe) 39337.6 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 35226.9 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 LSDA/STO-3G

A	B	C
0.19087	0.07423	0.06632

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.859	-0.393	-0.832
H2	1.378	0.569	-1.013
H3	2.895	-0.161	-0.787
C4	-2.401	-0.164	-0.191
H5	-3.074	-0.863	-0.709
H6	-2.807	0.024	0.815
H7	-2.413	0.785	-0.752
N8	0.189	1.438	-0.118
H9	0.518	2.170	0.571
H10	-0.776	1.756	-0.407
C11	-0.984	-0.751	-0.108
H12	-1.018	-1.724	0.410
H13	-0.565	-0.926	-1.115
C14	1.430	-0.515	0.603
H15	2.094	0.004	1.330
H16	1.352	-1.574	0.922
C17	0.020	0.149	0.644
H18	-0.318	0.307	1.692

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0906	1.0626	4.3142	4.9569	4.9656	4.4325	2.5793	3.2159	3.4273	2.9556	3.4044	2.4983	1.5029	2.2109	2.1747	2.4196	3.4060
H2	1.0906		1.6980	3.9361	4.6864	4.5990	3.8064	1.7236	2.4119	2.5336	2.8529	3.6085	2.4536	1.9468	2.5143	2.8876	2.1831	3.2034
H3	1.0626	1.6980		5.3293	6.0105	5.9254	5.3918	3.2132	3.5961	4.1589	3.9820	4.3803	3.5590	2.0505	2.2700	2.7022	3.2262	4.0852
C4	4.3142	3.9361	5.3293		1.1003	1.1011	1.1020	3.0464	3.8139	2.5245	1.5360	2.1702	2.1919	3.9284	4.7481	4.1611	2.5804	2.8466
H5	4.9569	4.6864	6.0105	1.1003		1.7839	1.7761	4.0366	4.8723	3.4975	2.1775	2.4942	2.5420	4.7042	5.6226	4.7703	3.5257	3.8374
H6	4.9656	4.5990	5.9254	1.1011	1.7839		1.7858	3.4418	3.9641	2.9356	2.1851	2.5341	3.1068	4.2764	4.9274	4.4568	2.8350	2.6533
H7	4.4325	3.8064	5.3918	1.1020	1.7761	1.7858		2.7571	3.5013	1.9345	2.1943	3.0971	2.5441	4.2778	5.0257	4.7483	2.8768	3.2539
N8	2.5793	1.7236	3.2132	3.0464	4.0366	3.4418	2.7571		1.0578	1.0570	2.4836	3.4259	2.6743	2.4243	2.7896	3.3928	1.5073	2.1938
H9	3.2159	2.4119	3.5961	3.8139	4.8723	3.9641	3.5013	1.0578		1.6742	3.3538	4.1892	3.6881	2.8369	2.7846	3.8528	2.0828	2.3294
H10	3.4273	2.5336	4.1589	2.5245	3.4975	2.9356	1.9345	1.0570	1.6742		2.5334	3.5834	2.7819	3.3244	3.7852	4.1705	2.0795	2.5917
C11	2.9556	2.8529	3.9820	1.5360	2.1775	2.1851	2.1943	2.4836	3.3538	2.5334		1.1032	1.1048	2.5278	3.4799	2.6827	1.5440	2.1909
H12	3.4044	3.6085	4.3803	2.1702	2.4942	2.5341	3.0971	3.4259	4.1892	3.5834	1.1032		1.7800	2.7369	3.6761	2.4291	2.1544	2.5014
H13	2.4983	2.4536	3.5590	2.1919	2.5420	3.1068	2.5441	2.6743	3.6881	2.7819	1.1048	1.7800		2.6652	3.7302	2.8719	2.1433	3.0755
C14	1.5029	1.9468	2.0505	3.9284	4.7042	4.2764	4.2778	2.4243	2.8369	3.3244	2.5278	2.7369	2.6652		1.1129	1.1088	1.5592	2.2178
H15	2.2109	2.5143	2.2700	4.7481	5.6226	4.9274	5.0257	2.7896	2.7846	3.7852	3.4799	3.6761	3.7302	1.1129		1.7911	2.1887	2.4577
H16	2.1747	2.8876	2.7022	4.1611	4.7703	4.4568	4.7483	3.3928	3.8528	4.1705	2.6827	2.4291	2.8719	1.1088	1.7911		2.1958	2.6311
C17	2.4196	2.1831	3.2262	2.5804	3.5257	2.8350	2.8768	1.5073	2.0828	2.0795	1.5440	2.1544	2.1433	1.5592	2.1887	2.1958		1.1121
H18	3.4060	3.2034	4.0852	2.8466	3.8374	2.6533	3.2539	2.1938	2.3294	2.5917	2.1909	2.5014	3.0755	2.2178	2.4577	2.6311	1.1121

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	114.572	N1	C14	H16	111.866
N1	C14	C17	104.393	H2	N1	H3	104.108
H2	N1	C14	95.990	H3	N1	C14	104.820
C4	C11	H12	109.538	C4	C11	H13	111.152
C4	C11	C17	113.814	H5	C4	H6	108.265
H5	C4	H7	107.507	H5	C4	C11	110.283
H6	C4	H7	108.309	H6	C4	C11	110.837
H7	C4	C11	111.515	N8	C17	C11	108.960
N8	C17	C14	104.470	N8	C17	H18	112.896
H9	N8	H10	104.682	H9	N8	C17	107.282
H10	N8	C17	107.072	C11	C17	C14	109.089
C11	C17	H18	110.084	H12	C11	H13	107.445
H12	C11	C17	107.780	H13	C11	C17	106.854
C14	C17	H18	111.148	H15	C14	H16	107.449
H15	C14	C17	108.842	H16	C14	C17	109.618

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.412
2	H	0.174
3	H	0.141
4	C	-0.278
5	H	0.099
6	H	0.090
7	H	0.084
8	N	-0.384
9	H	0.178
10	H	0.181
11	C	-0.176
12	H	0.095
13	H	0.114
14	C	-0.121
15	H	0.068
16	H	0.084
17	C	-0.018
18	H	0.079

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

	x	y	z	Total
	-1.384	2.137	2.126	3.317
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.203	1.581	2.637
y	1.581	-34.416	-0.233
z	2.637	-0.233	-37.899

Traceless
	x	y	z
x	0.954	1.581	2.637
y	1.581	2.135	-0.233
z	2.637	-0.233	-3.089

Polar
3z²-r²	-6.179
x²-y²	-0.787
xy	1.581
xz	2.637
yz	-0.233

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

	x	y	z
x	5.276	-0.125	0.075
y	-0.125	4.447	-0.146
z	0.075	-0.146	4.008

<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/STO-3G

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/STO-3G

States and conformations

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