CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-265.858848
Energy at 298.15K	-265.873979
Nuclear repulsion energy	263.565828

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3785	3417	7.74
2	A	3775	3407	0.91
3	A	3679	3321	5.62
4	A	3672	3314	0.66
5	A	3308	2985	19.60
6	A	3252	2935	56.02
7	A	3243	2927	37.21
8	A	3231	2916	43.18
9	A	3215	2902	3.12
10	A	3192	2881	31.20
11	A	3132	2827	95.61
12	A	3099	2797	88.75
13	A	1844	1665	39.13
14	A	1816	1639	45.95
15	A	1692	1527	2.08
16	A	1680	1517	8.55
17	A	1672	1509	4.64
18	A	1649	1488	5.69
19	A	1577	1423	10.94
20	A	1565	1413	6.75
21	A	1540	1390	5.74
22	A	1523	1375	8.83
23	A	1482	1337	1.13
24	A	1439	1299	1.93
25	A	1401	1265	3.86
26	A	1363	1230	3.98
27	A	1296	1169	6.41
28	A	1239	1118	11.42
29	A	1182	1067	0.17
30	A	1147	1035	9.87
31	A	1118	1009	5.28
32	A	1075	970	3.21
33	A	1033	932	9.21
34	A	957	863	1.98
35	A	926	836	37.71
36	A	844	762	129.60
37	A	828	747	34.81
38	A	799	721	219.77
39	A	649	586	32.96
40	A	468	423	4.04
41	A	416	375	7.43
42	A	379	342	66.21
43	A	331	299	26.31
44	A	270	244	0.33
45	A	236	213	8.88
46	A	226	204	20.34
47	A	170	153	9.55
48	A	82	74	1.49

Unscaled Zero Point Vibrational Energy (zpe) 39247.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 35424.6 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 HF/3-21G*

A	B	C
0.18601	0.07397	0.06416

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.921	-0.597	-0.661
H2	1.777	0.169	-1.295
H3	2.862	-0.943	-0.678
C4	-2.416	-0.320	-0.104
H5	-3.036	-1.116	-0.501
H6	-2.757	-0.099	0.903
H7	-2.583	0.557	-0.720
N8	0.069	1.502	-0.296
H9	0.528	2.273	0.159
H10	-0.813	1.788	-0.678
C11	-0.933	-0.746	-0.099
H12	-0.839	-1.674	0.455
H13	-0.581	-0.932	-1.103
C14	1.426	-0.258	0.675
H15	2.035	0.489	1.190
H16	1.413	-1.149	1.291
C17	-0.003	0.290	0.549
H18	-0.375	0.509	1.551

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0042	1.0033	4.3811	4.9863	4.9575	4.6496	2.8222	3.2939	3.6277	2.9127	3.1659	2.5621	1.4652	2.1499	2.0917	2.4402	3.3747
H2	1.0042		1.6718	4.3858	5.0441	5.0455	4.4147	2.3850	2.8461	3.1158	3.1001	3.6469	2.6089	2.0460	2.5190	2.9251	2.5659	3.5838
H3	1.0033	1.6718		5.3458	5.9034	5.8984	5.6484	3.7313	4.0613	4.5788	3.8447	3.9394	3.4692	2.0894	2.4955	2.4540	3.3525	4.1903
C4	4.3811	4.3858	5.3458		1.0844	1.0854	1.0845	3.0874	3.9314	2.7097	1.5425	2.1520	2.1770	3.9204	4.7054	4.1584	2.5728	2.7554
H5	4.9863	5.0441	5.9034	1.0844		1.7557	1.7470	4.0666	4.9617	3.6616	2.1722	2.4597	2.5344	4.6933	5.5814	4.7962	3.5039	3.7329
H6	4.9575	5.0455	5.8984	1.0854	1.7557		1.7583	3.4625	4.1193	3.1365	2.1792	2.5219	3.0742	4.1922	4.8368	4.3178	2.8036	2.5429
H7	4.6496	4.4147	5.6484	1.0845	1.7470	1.7583		2.8474	3.6595	2.1566	2.1917	3.0655	2.5242	4.3221	4.9980	4.7876	2.8873	3.1677
N8	2.8222	2.3850	3.7313	3.0874	4.0666	3.4625	2.8474		1.0058	1.0029	2.4690	3.3873	2.6446	2.4246	2.6645	3.3691	1.4792	2.1435
H9	3.2939	2.8461	4.0613	3.9314	4.9617	4.1193	3.6595	1.0058		1.6526	3.3637	4.1872	3.6178	2.7346	2.5533	3.7117	2.0894	2.4214
H10	3.6277	3.1158	4.5788	2.7097	3.6616	3.1365	2.1566	1.0029	1.6526		2.6018	3.6424	2.7624	3.3206	3.6452	4.1780	2.0986	2.6065
C11	2.9127	3.1001	3.8447	1.5425	2.1722	2.1792	2.1917	2.4690	3.3637	2.6018		1.0850	1.0794	2.5307	3.4643	2.7571	1.5360	2.1476
H12	3.1659	3.6469	3.9394	2.1520	2.4597	2.5219	3.0655	3.3873	4.1872	3.6424	1.0850		1.7445	2.6804	3.6716	2.4589	2.1366	2.4867
H13	2.5621	2.6089	3.4692	2.1770	2.5344	3.0742	2.5242	2.6446	3.6178	2.7624	1.0794	1.7445		2.7644	3.7576	3.1229	2.1342	3.0267
C14	1.4652	2.0460	2.0894	3.9204	4.6933	4.1922	4.3221	2.4246	2.7346	3.3206	2.5307	2.6804	2.7644		1.0928	1.0835	1.5357	2.1442
H15	2.1499	2.5190	2.4955	4.7054	5.5814	4.8368	4.9980	2.6645	2.5533	3.6452	3.4643	3.6716	3.7576	1.0928		1.7553	2.1461	2.4368
H16	2.0917	2.9251	2.4540	4.1584	4.7962	4.3178	4.7876	3.3691	3.7117	4.1780	2.7571	2.4589	3.1229	1.0835	1.7553		2.1511	2.4523
C17	2.4402	2.5659	3.3525	2.5728	3.5039	2.8036	2.8873	1.4792	2.0894	2.0986	1.5360	2.1366	2.1342	1.5357	2.1461	2.1511		1.0908
H18	3.3747	3.5838	4.1903	2.7554	3.7329	2.5429	3.1677	2.1435	2.4214	2.6065	2.1476	2.4867	3.0267	2.1442	2.4368	2.4523	1.0908

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	113.576	N1	C14	H16	109.392
N1	C14	C17	108.786	H2	N1	H3	112.766
H2	N1	C14	110.508	H3	N1	C14	114.346
C4	C11	H12	108.730	C4	C11	H13	111.030
C4	C11	C17	113.384	H5	C4	H6	108.019
H5	C4	H7	107.312	H5	C4	C11	110.349
H6	C4	H7	108.254	H6	C4	C11	110.849
H7	C4	C11	111.905	N8	C17	C11	109.928
N8	C17	C14	107.058	N8	C17	H18	112.155
H9	N8	H10	110.715	H9	N8	C17	113.075
H10	N8	C17	114.076	C11	C17	C14	110.951
C11	C17	H18	108.495	H12	C11	H13	107.415
H12	C11	C17	107.968	H13	C11	C17	108.105
C14	C17	H18	108.256	H15	C14	H16	107.514
H15	C14	C17	108.289	H16	C14	C17	109.207

Electronic energy levels

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

Number	Element	Mulliken	CHELPG
1	N	-0.799	-1.077
2	H	0.322	0.394
3	H	0.288	0.414
4	C	-0.597	-0.144
5	H	0.206	0.038
6	H	0.194	0.030
7	H	0.186	0.027
8	N	-0.793	-1.059
9	H	0.292	0.389
10	H	0.306	0.395
11	C	-0.399	0.061
12	H	0.205	-0.017
13	H	0.250	0.018
14	C	-0.149	0.250
15	H	0.162	-0.013
16	H	0.201	-0.003
17	C	-0.059	0.367
18	H	0.183	-0.069

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

	x	y	z	Total
	-0.013	1.424	1.185	1.853
CHELPG	0.024	1.461	1.164	1.868
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.223	-0.102	0.979
y	-0.102	-38.334	-0.604
z	0.979	-0.604	-40.332

Traceless
	x	y	z
x	3.110	-0.102	0.979
y	-0.102	-0.056	-0.604
z	0.979	-0.604	-3.053

Polar
3z²-r²	-6.107
x²-y²	2.111
xy	-0.102
xz	0.979
yz	-0.604

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

	x	y	z
x	8.233	-0.082	0.199
y	-0.082	7.241	-0.170
z	0.199	-0.170	6.920

<r²> (average value of r²) Å²

<r²>	204.255
(<r²>)^1/2	14.292

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

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

States and conformations

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