CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-48.299884
Energy at 298.15K	-48.315006
Nuclear repulsion energy	151.752203

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3441	1.96
2	A	3805	3438	0.01
3	A	3726	3366	1.97
4	A	3723	3363	0.95
5	A	3271	2955	65.51
6	A	3240	2927	87.11
7	A	3227	2915	52.07
8	A	3218	2907	65.29
9	A	3194	2886	11.12
10	A	3171	2864	56.45
11	A	3115	2814	167.25
12	A	3095	2796	66.49
13	A	1841	1663	55.53
14	A	1826	1650	55.61
15	A	1649	1490	3.98
16	A	1639	1481	5.71
17	A	1631	1473	3.92
18	A	1614	1458	0.75
19	A	1577	1425	1.18
20	A	1563	1412	13.86
21	A	1547	1397	1.73
22	A	1515	1368	19.11
23	A	1463	1322	5.53
24	A	1413	1277	1.92
25	A	1402	1266	2.52
26	A	1363	1231	1.75
27	A	1296	1170	9.63
28	A	1247	1126	14.57
29	A	1176	1062	0.87
30	A	1160	1048	8.99
31	A	1128	1019	3.56
32	A	1089	984	23.54
33	A	1053	952	40.17
34	A	1009	911	94.23
35	A	982	887	29.07
36	A	945	853	111.12
37	A	872	788	13.56
38	A	816	737	0.24
39	A	660	596	20.89
40	A	465	420	5.30
41	A	405	366	4.41
42	A	351	317	33.55
43	A	290	262	56.05
44	A	284	256	18.42
45	A	246	223	11.02
46	A	229	207	2.09
47	A	150	135	3.73
48	A	82	74	0.96

Unscaled Zero Point Vibrational Energy (zpe) 39283.9 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 35489.1 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 HF/CEP-121G*

A	B	C
0.18593	0.07237	0.06213

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.992	-0.652	-0.621
H2	1.944	0.104	-1.280
H3	2.958	-0.896	-0.512
C4	-2.429	-0.365	-0.087
H5	-3.045	-1.194	-0.427
H6	-2.762	-0.098	0.915
H7	-2.641	0.475	-0.745
N8	0.024	1.508	-0.341
H9	0.506	2.248	0.138
H10	-0.902	1.845	-0.521
C11	-0.942	-0.760	-0.101
H12	-0.820	-1.677	0.473
H13	-0.625	-0.982	-1.114
C14	1.433	-0.214	0.658
H15	2.026	0.576	1.134
H16	1.431	-1.059	1.343
C17	-0.007	0.300	0.503
H18	-0.367	0.530	1.512

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0032	1.0031	4.4627	5.0701	5.0267	4.7690	2.9349	3.3459	3.8233	2.9819	3.1866	2.6834	1.4635	2.1420	2.0826	2.4829	3.3927
H2	1.0032		1.6181	4.5577	5.2258	5.1968	4.6307	2.5568	2.9456	3.4218	3.2354	3.7260	2.7945	2.0292	2.4604	2.9141	2.6498	3.6488
H3	1.0031	1.6181		5.4306	6.0119	5.9497	5.7692	3.7969	4.0403	4.7346	3.9247	3.9819	3.6350	2.0401	2.3962	2.4077	3.3546	4.1456
C4	4.4627	4.5577	5.4306		1.0874	1.0890	1.0882	3.0978	3.9366	2.7211	1.5386	2.1504	2.1657	3.9363	4.7149	4.1749	2.5807	2.7586
H5	5.0701	5.2258	6.0119	1.0874		1.7562	1.7470	4.0909	4.9781	3.7198	2.1721	2.4484	2.5247	4.7110	5.5940	4.8156	3.5117	3.7290
H6	5.0267	5.1968	5.9497	1.0890	1.7562		1.7602	3.4528	4.0970	3.0483	2.1869	2.5424	3.0765	4.2043	4.8406	4.3235	2.8143	2.5468
H7	4.7690	4.6307	5.7692	1.0882	1.7470	1.7602		2.8866	3.7178	2.2242	2.1964	3.0707	2.5140	4.3629	5.0319	4.8262	2.9196	3.2037
N8	2.9349	2.5568	3.7969	3.0978	4.0909	3.4528	2.8866		1.0044	1.0023	2.4772	3.3944	2.6869	2.4385	2.6557	3.3773	1.4736	2.1313
H9	3.3459	2.9456	4.0403	3.9366	4.9781	4.0970	3.7178	1.0044		1.6060	3.3471	4.1569	3.6442	2.6818	2.4704	3.6400	2.0470	2.3667
H10	3.8233	3.4218	4.7346	2.7211	3.7198	3.0483	2.2242	1.0023	1.6060		2.6385	3.6602	2.9014	3.3285	3.5952	4.1655	2.0577	2.4789
C11	2.9819	3.2354	3.9247	1.5386	2.1721	2.1869	2.1964	2.4772	3.3471	2.6385		1.0887	1.0844	2.5525	3.4816	2.7941	1.5375	2.1436
H12	3.1866	3.7260	3.9819	2.1504	2.4484	2.5424	3.0707	3.3944	4.1569	3.6602	1.0887		1.7429	2.6928	3.6898	2.4913	2.1386	2.4814
H13	2.6834	2.7945	3.6350	2.1657	2.5247	3.0765	2.5140	2.6869	3.6442	2.9014	1.0844	1.7429		2.8223	3.8091	3.2044	2.1541	3.0406
C14	1.4635	2.0292	2.0401	3.9363	4.7110	4.2043	4.3629	2.4385	2.6818	3.3285	2.5525	2.6928	2.8223		1.0962	1.0879	1.5365	2.1261
H15	2.1420	2.4604	2.3962	4.7149	5.5940	4.8406	5.0319	2.6557	2.4704	3.5952	3.4816	3.6898	3.8091	1.0962		1.7525	2.1466	2.4235
H16	2.0826	2.9141	2.4077	4.1749	4.8156	4.3235	4.8262	3.3773	3.6400	4.1655	2.7941	2.4913	3.2044	1.0879	1.7525		2.1500	2.4061
C17	2.4829	2.6498	3.3546	2.5807	3.5117	2.8143	2.9196	1.4736	2.0470	2.0577	1.5375	2.1386	2.1541	1.5365	2.1466	2.1500		1.0955
H18	3.3927	3.6488	4.1456	2.7586	3.7290	2.5468	3.2037	2.1313	2.3667	2.4789	2.1436	2.4814	3.0406	2.1261	2.4235	2.4061	1.0955

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	112.823	N1	C14	H16	108.530
N1	C14	C17	111.689	H2	N1	H3	107.513
H2	N1	C14	109.275	H3	N1	C14	110.204
C4	C11	H12	108.656	C4	C11	H13	110.102
C4	C11	C17	114.057	H5	C4	H6	107.593
H5	C4	H7	106.838	H5	C4	C11	110.435
H6	C4	H7	107.889	H6	C4	C11	111.517
H7	C4	C11	112.335	N8	C17	C11	110.689
N8	C17	C14	108.198	N8	C17	H18	111.255
H9	N8	H10	106.319	H9	N8	C17	109.942
H10	N8	C17	110.984	C11	C17	C14	112.273
C11	C17	H18	107.818	H12	C11	H13	106.651
H12	C11	C17	107.819	H13	C11	C17	109.269
C14	C17	H18	106.560	H15	C14	H16	106.717
H15	C14	C17	108.082	H16	C14	C17	108.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	N	-0.789
2	H	0.343
3	H	0.321
4	C	-0.526
5	H	0.177
6	H	0.149
7	H	0.144
8	N	-0.844
9	H	0.322
10	H	0.335
11	C	-0.299
12	H	0.144
13	H	0.180
14	C	-0.181
15	H	0.131
16	H	0.150
17	C	0.103
18	H	0.141

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

	x	y	z	Total
	0.125	1.409	1.493	2.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.863	0.383	1.170
y	0.383	-39.117	-0.331
z	1.170	-0.331	-41.239

Traceless
	x	y	z
x	4.315	0.383	1.170
y	0.383	-0.566	-0.331
z	1.170	-0.331	-3.748

Polar
3z²-r²	-7.497
x²-y²	3.254
xy	0.383
xz	1.170
yz	-0.331

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

	x	y	z
x	9.544	0.013	0.122
y	0.013	8.399	-0.059
z	0.122	-0.059	8.123

<r²> (average value of r²) Å²

<r²>	173.495
(<r²>)^1/2	13.172

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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