CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-265.791127
Energy at 298.15K	-265.805545
Nuclear repulsion energy	258.610722

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3280	10.40
2	A	3619	3230	5.49
3	A	3492	3116	13.99
4	A	3477	3103	1.86
5	A	3476	3102	4.18
6	A	3453	3082	0.21
7	A	3422	3054	37.88
8	A	3390	3025	9.22
9	A	3350	2990	1.74
10	A	3308	2952	2.48
11	A	3293	2938	19.62
12	A	3268	2917	12.28
13	A	1847	1648	7.91
14	A	1822	1626	16.89
15	A	1698	1515	4.11
16	A	1693	1511	3.08
17	A	1680	1500	0.57
18	A	1659	1481	0.91
19	A	1580	1410	0.18
20	A	1554	1386	1.88
21	A	1539	1373	12.47
22	A	1483	1323	14.87
23	A	1448	1292	7.06
24	A	1404	1253	0.87
25	A	1393	1244	16.68
26	A	1351	1206	0.44
27	A	1286	1147	3.87
28	A	1252	1117	19.32
29	A	1194	1066	9.29
30	A	1173	1047	1.30
31	A	1148	1025	3.83
32	A	1105	986	1.59
33	A	1045	933	29.66
34	A	1034	923	23.02
35	A	999	892	13.59
36	A	949	847	45.20
37	A	885	790	6.34
38	A	822	733	0.53
39	A	641	572	6.10
40	A	449	400	14.13
41	A	386	345	48.57
42	A	379	339	15.80
43	A	298	266	15.09
44	A	270	241	21.68
45	A	241	215	6.76
46	A	210	187	8.31
47	A	118	105	15.47
48	A	77	69	1.89

Unscaled Zero Point Vibrational Energy (zpe) 39667.3 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 35399.1 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/STO-3G

A	B	C
0.18349	0.07068	0.06222

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.956	-0.552	-0.751
H2	1.620	0.371	-1.171
H3	3.005	-0.411	-0.672
C4	-2.470	-0.238	-0.143
H5	-3.126	-1.002	-0.587
H6	-2.829	-0.028	0.877
H7	-2.571	0.679	-0.742
N8	0.171	1.501	-0.249
H9	0.563	2.222	0.423
H10	-0.807	1.865	-0.429
C11	-0.999	-0.749	-0.120
H12	-0.963	-1.711	0.418
H13	-0.643	-0.931	-1.147
C14	1.433	-0.407	0.671
H15	2.070	0.245	1.309
H16	1.380	-1.400	1.158
C17	0.000	0.230	0.583
H18	-0.369	0.446	1.611

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0681	1.0622	4.4783	5.1045	5.0808	4.6911	2.7658	3.3185	3.6846	3.0282	3.3513	2.6558	1.5225	2.2115	2.1670	2.4933	3.4613
H2	1.0681		1.6674	4.2612	4.9753	4.9139	4.2242	2.0557	2.6618	2.9451	3.0365	3.6790	2.6109	2.0089	2.5237	2.9360	2.3922	3.4212
H3	1.0622	1.6674		5.5037	6.1608	6.0483	5.6825	3.4447	3.7544	4.4466	4.0569	4.3161	3.7159	2.0681	2.2863	2.6399	3.3194	4.1632
C4	4.4783	4.2612	5.5037		1.1006	1.1012	1.1008	3.1642	3.9463	2.6966	1.5567	2.1805	2.1974	3.9904	4.7908	4.2267	2.6168	2.8212
H5	5.1045	4.9753	6.1608	1.1006		1.7834	1.7777	4.1536	5.0027	3.6911	2.1923	2.4885	2.5469	4.7669	5.6701	4.8488	3.5583	3.8121
H6	5.0808	4.9139	6.0483	1.1012	1.7834		1.7858	3.5506	4.0958	3.0624	2.2041	2.5538	3.1131	4.2831	4.9251	4.4353	2.8556	2.6103
H7	4.6911	4.2242	5.6825	1.1008	1.7777	1.7858		2.9045	3.6821	2.1482	2.2127	3.1059	2.5450	4.3826	5.0923	4.8523	2.9270	3.2312
N8	2.7658	2.0557	3.4447	3.1642	4.1536	3.5506	2.9045		1.0610	1.0590	2.5390	3.4713	2.7174	2.4654	2.7587	3.4434	1.5287	2.2061
H9	3.3185	2.6618	3.7544	3.9463	5.0027	4.0958	3.6821	1.0610		1.6523	3.4000	4.2191	3.7234	2.7801	2.6391	3.7852	2.0762	2.3316
H10	3.6846	2.9451	4.4466	2.6966	3.6911	3.0624	2.1482	1.0590	1.6523		2.6386	3.6784	2.8917	3.3745	3.7310	4.2380	2.0851	2.5235
C11	3.0282	3.0365	4.0569	1.5567	2.1923	2.2041	2.2127	2.5390	3.4000	2.6386		1.1035	1.1031	2.5804	3.5282	2.7784	1.5655	2.1955
H12	3.3513	3.6790	4.3161	2.1805	2.4885	2.5538	3.1059	3.4713	4.2191	3.6784	1.1035		1.7782	2.7398	3.7174	2.4769	2.1735	2.5356
H13	2.6558	2.6109	3.7159	2.1974	2.5469	3.1131	2.5450	2.7174	3.7234	2.8917	1.1031	1.7782		2.8092	3.8439	3.1028	2.1811	3.0955
C14	1.5225	2.0089	2.0681	3.9904	4.7669	4.2831	4.3826	2.4654	2.7801	3.3745	2.5804	2.7398	2.8092		1.1121	1.1074	1.5704	2.2037
H15	2.2115	2.5237	2.2863	4.7908	5.6701	4.9251	5.0923	2.7587	2.6391	3.7310	3.5282	3.7174	3.8439	1.1121		1.7901	2.1934	2.4658
H16	2.1670	2.9360	2.6399	4.2267	4.8488	4.4353	4.8523	3.4434	3.7852	4.2380	2.7784	2.4769	3.1028	1.1074	1.7901		2.2119	2.5829
C17	2.4933	2.3922	3.3194	2.6168	3.5583	2.8556	2.9270	1.5287	2.0762	2.0851	1.5655	2.1735	2.1811	1.5704	2.1934	2.2119		1.1134
H18	3.4613	3.4212	4.1632	2.8212	3.8121	2.6103	3.2312	2.2061	2.3316	2.5235	2.1955	2.5356	3.0955	2.2037	2.4658	2.5829	1.1134

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	113.235	N1	C14	H16	109.971
N1	C14	C17	107.428	H2	N1	H3	103.019
H2	N1	C14	100.214	H3	N1	C14	104.884
C4	C11	H12	108.915	C4	C11	H13	110.243
C4	C11	C17	113.883	H5	C4	H6	108.179
H5	C4	H7	107.712	H5	C4	C11	109.986
H6	C4	H7	108.385	H6	C4	C11	110.877
H7	C4	C11	111.583	N8	C17	C11	110.276
N8	C17	C14	105.399	N8	C17	H18	112.275
H9	N8	H10	102.411	H9	N8	C17	105.151
H10	N8	C17	105.941	C11	C17	C14	110.742
C11	C17	H18	108.911	H12	C11	H13	107.393
H12	C11	C17	107.791	H13	C11	C17	108.394
C14	C17	H18	109.209	H15	C14	H16	107.515
H15	C14	C17	108.498	H16	C14	C17	110.182

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.379
2	H	0.169
3	H	0.137
4	C	-0.221
5	H	0.077
6	H	0.069
7	H	0.067
8	N	-0.375
9	H	0.149
10	H	0.155
11	C	-0.132
12	H	0.074
13	H	0.089
14	C	-0.070
15	H	0.052
16	H	0.070
17	C	0.013
18	H	0.056

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

	x	y	z	Total
	-0.755	1.824	1.885	2.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.670	1.541	1.946
y	1.541	-36.158	-0.116
z	1.946	-0.116	-38.088

Traceless
	x	y	z
x	2.454	1.541	1.946
y	1.541	0.221	-0.116
z	1.946	-0.116	-2.674

Polar
3z²-r²	-5.348
x²-y²	1.489
xy	1.541
xz	1.946
yz	-0.116

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

	x	y	z
x	5.403	-0.105	0.136
y	-0.105	4.570	-0.206
z	0.136	-0.206	4.151

<r²> (average value of r²) Å²

<r²>	208.693
(<r²>)^1/2	14.446

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

using model chemistry: B3LYP/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: B3LYP/STO-3G

States and conformations

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