CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-49.172268
Energy at 298.15K	-49.187054
HF Energy	-48.297462
Nuclear repulsion energy	151.661189

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 MP2/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3427	2.54
2	A	3591	3421	0.13
3	A	3494	3329	3.32
4	A	3488	3324	1.29
5	A	3165	3016	40.49
6	A	3153	3004	39.45
7	A	3139	2991	13.88
8	A	3105	2958	44.39
9	A	3079	2933	18.25
10	A	3055	2910	33.62
11	A	2990	2849	136.08
12	A	2975	2835	46.14
13	A	1714	1633	53.05
14	A	1700	1620	60.26
15	A	1548	1475	8.59
16	A	1548	1475	6.54
17	A	1535	1462	5.50
18	A	1514	1442	2.18
19	A	1460	1391	0.57
20	A	1446	1378	11.44
21	A	1443	1375	1.27
22	A	1404	1338	12.29
23	A	1361	1297	1.11
24	A	1321	1258	0.70
25	A	1305	1243	2.07
26	A	1273	1213	1.12
27	A	1204	1147	7.83
28	A	1169	1114	9.09
29	A	1114	1062	2.70
30	A	1087	1036	3.18
31	A	1082	1031	4.29
32	A	1028	980	4.73
33	A	997	950	44.10
34	A	959	914	64.77
35	A	948	903	36.83
36	A	896	853	108.18
37	A	836	797	13.15
38	A	769	733	0.81
39	A	626	596	21.13
40	A	446	425	5.66
41	A	387	369	3.07
42	A	336	320	34.35
43	A	278	265	59.02
44	A	272	259	9.07
45	A	226	215	18.92
46	A	210	200	2.95
47	A	151	144	5.21
48	A	67	64	1.50

Unscaled Zero Point Vibrational Energy (zpe) 37244.2 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 35486.3 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 MP2/CEP-121G*

A	B	C
0.18470	0.07330	0.06330

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.947	-0.648	-0.654
H2	1.848	0.148	-1.287
H3	2.944	-0.854	-0.581
C4	-2.410	-0.350	-0.105
H5	-3.046	-1.193	-0.398
H6	-2.744	-0.003	0.881
H7	-2.590	0.452	-0.831
N8	0.030	1.493	-0.344
H9	0.501	2.251	0.157
H10	-0.922	1.820	-0.514
C11	-0.930	-0.772	-0.072
H12	-0.827	-1.682	0.535
H13	-0.576	-1.016	-1.078
C14	1.440	-0.216	0.666
H15	2.047	0.582	1.135
H16	1.452	-1.077	1.347
C17	-0.002	0.292	0.531
H18	-0.366	0.527	1.549

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0216	1.0208	4.4020	5.0290	4.9780	4.6722	2.8904	3.3392	3.7866	2.9378	3.1902	2.5852	1.4780	2.1730	2.1054	2.4669	3.4034
H2	1.0216		1.6444	4.4472	5.1513	5.0805	4.4720	2.4500	2.8845	3.3262	3.1684	3.7177	2.6975	2.0278	2.4686	2.9317	2.5975	3.6177
H3	1.0208	1.6444		5.3994	6.0022	5.9348	5.6921	3.7494	4.0195	4.7011	3.9082	4.0189	3.5590	2.0551	2.4110	2.4483	3.3512	4.1716
C4	4.4020	4.4472	5.3994		1.0954	1.0973	1.0962	3.0673	3.9120	2.6624	1.5401	2.1660	2.1807	3.9295	4.7193	4.1899	2.5720	2.7721
H5	5.0290	5.1513	6.0022	1.0954		1.7723	1.7607	4.0836	4.9739	3.6875	2.1817	2.4560	2.5675	4.7127	5.6063	4.8254	3.5112	3.7319
H6	4.9780	5.0805	5.9348	1.0973	1.7723		1.7779	3.3817	4.0165	2.9306	2.1890	2.5719	3.0928	4.1957	4.8332	4.3566	2.7801	2.5266
H7	4.6722	4.4720	5.6921	1.0962	1.7607	1.7779		2.8612	3.7099	2.1804	2.1981	3.0867	2.5049	4.3513	5.0383	4.8395	2.9288	3.2585
N8	2.8904	2.4500	3.7494	3.0673	4.0836	3.3817	2.8612		1.0229	1.0205	2.4751	3.4038	2.6840	2.4355	2.6621	3.3895	1.4864	2.1624
H9	3.3392	2.8845	4.0195	3.9120	4.9739	4.0165	3.7099	1.0229		1.6306	3.3518	4.1676	3.6549	2.6886	2.4766	3.6603	2.0566	2.3795
H10	3.7866	3.3262	4.7011	2.6624	3.6875	2.9306	2.1804	1.0205	1.6306		2.6291	3.6562	2.9122	3.3343	3.6145	4.1821	2.0667	2.4975
C11	2.9378	3.1684	3.9082	1.5401	2.1817	2.1890	2.1981	2.4751	3.3518	2.6291		1.0983	1.0941	2.5438	3.4856	2.7890	1.5347	2.1523
H12	3.1902	3.7177	4.0189	2.1660	2.4560	2.5719	3.0867	3.4038	4.1676	3.6562	1.0983		1.7625	2.7028	3.7069	2.4935	2.1389	2.4735
H13	2.5852	2.6975	3.5590	2.1807	2.5675	3.0928	2.5049	2.6840	3.6549	2.9122	1.0941	1.7625		2.7836	3.7858	3.1617	2.1515	3.0541
C14	1.4780	2.0278	2.0551	3.9295	4.7127	4.1957	4.3513	2.4355	2.6886	3.3343	2.5438	2.7028	2.7836		1.1066	1.0979	1.5355	2.1437
H15	2.1730	2.4686	2.4110	4.7193	5.6063	4.8332	5.0383	2.6621	2.4766	3.6145	3.4856	3.7069	3.7858	1.1066		1.7752	2.1558	2.4486
H16	2.1054	2.9317	2.4483	4.1899	4.8254	4.3566	4.8395	3.3895	3.6603	4.1821	2.7890	2.4935	3.1617	1.0979	1.7752		2.1576	2.4328
C17	2.4669	2.5975	3.3512	2.5720	3.5112	2.7801	2.9288	1.4864	2.0566	2.0667	1.5347	2.1389	2.1515	1.5355	2.1558	2.1576		1.1068
H18	3.4034	3.6177	4.1716	2.7721	3.7319	2.5266	3.2585	2.1624	2.3795	2.4975	2.1523	2.4735	3.0541	2.1437	2.4486	2.4328	1.1068

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	113.663	N1	C14	H16	108.741
N1	C14	C17	109.880	H2	N1	H3	107.241
H2	N1	C14	107.015	H3	N1	C14	109.288
C4	C11	H12	109.220	C4	C11	H13	110.619
C4	C11	C17	113.542	H5	C4	H6	107.861
H5	C4	H7	106.908	H5	C4	C11	110.623
H6	C4	H7	108.296	H6	C4	C11	111.089
H7	C4	C11	111.879	N8	C17	C11	110.009
N8	C17	C14	107.393	N8	C17	H18	112.168
H9	N8	H10	105.874	H9	N8	C17	108.676
H10	N8	C17	109.648	C11	C17	C14	111.903
C11	C17	H18	108.045	H12	C11	H13	107.017
H12	C11	C17	107.495	H13	C11	C17	108.700
C14	C17	H18	107.337	H15	C14	H16	107.268
H15	C14	C17	108.267	H16	C14	C17	108.904

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/CEP-121G*

States and conformations

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