CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-268.417923
Energy at 298.15K	-268.432848
HF Energy	-267.436583
Nuclear repulsion energy	264.036687

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3634	3444	6.03
2	A	3630	3441	1.57
3	A	3533	3349	3.11
4	A	3529	3345	0.26
5	A	3172	3007	38.07
6	A	3167	3002	30.93
7	A	3149	2985	5.49
8	A	3116	2954	36.48
9	A	3094	2933	15.94
10	A	3074	2914	26.33
11	A	3007	2851	119.01
12	A	2994	2838	38.49
13	A	1651	1565	43.98
14	A	1639	1553	48.33
15	A	1533	1453	8.15
16	A	1531	1451	5.97
17	A	1522	1443	4.64
18	A	1496	1418	1.56
19	A	1454	1378	1.20
20	A	1450	1375	8.00
21	A	1434	1360	2.27
22	A	1411	1337	13.11
23	A	1364	1293	1.28
24	A	1323	1254	1.23
25	A	1306	1238	1.50
26	A	1279	1213	0.98
27	A	1211	1148	4.44
28	A	1179	1118	4.76
29	A	1124	1065	2.73
30	A	1089	1033	4.92
31	A	1085	1028	1.41
32	A	1031	978	0.62
33	A	998	946	27.72
34	A	949	900	26.26
35	A	933	885	55.18
36	A	878	832	126.20
37	A	836	793	23.25
38	A	782	741	2.35
39	A	631	598	18.95
40	A	454	430	6.69
41	A	387	367	2.77
42	A	341	324	33.43
43	A	284	270	22.57
44	A	281	266	43.21
45	A	243	230	8.96
46	A	223	211	1.07
47	A	151	143	3.95
48	A	84	79	0.83

Unscaled Zero Point Vibrational Energy (zpe) 37331.5 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 35386.5 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/TZVP

A	B	C
0.18846	0.07423	0.06415

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.926	-0.652	-0.653
H2	1.929	0.143	-1.285
H3	2.889	-0.958	-0.553
C4	-2.409	-0.338	-0.132
H5	-3.025	-1.161	-0.492
H6	-2.784	-0.037	0.849
H7	-2.537	0.489	-0.827
N8	0.034	1.502	-0.348
H9	0.627	2.207	0.085
H10	-0.887	1.919	-0.408
C11	-0.935	-0.764	-0.040
H12	-0.868	-1.629	0.622
H13	-0.568	-1.055	-1.021
C14	1.420	-0.208	0.656
H15	2.037	0.580	1.110
H16	1.414	-1.063	1.332
C17	-0.008	0.316	0.525
H18	-0.358	0.569	1.535

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0158	1.0155	4.3781	4.9797	4.9815	4.6102	2.8835	3.2256	3.8193	2.9282	3.2226	2.5531	1.4717	2.1531	2.0910	2.4629	3.3904
H2	1.0158		1.6342	4.5150	5.1839	5.1765	4.5031	2.5134	2.7983	3.4433	3.2522	3.8210	2.7823	2.0368	2.4364	2.9275	2.6569	3.6558
H3	1.0155	1.6342		5.3515	5.9179	5.9156	5.6228	3.7745	3.9419	4.7500	3.8633	3.9930	3.4902	2.0447	2.4194	2.3960	3.3434	4.1514
C4	4.3781	4.5150	5.3515		1.0892	1.0916	1.0880	3.0666	3.9680	2.7364	1.5377	2.1481	2.1672	3.9120	4.7066	4.1576	2.5743	2.7944
H5	4.9797	5.1839	5.9179	1.0892		1.7659	1.7533	4.0587	5.0016	3.7504	2.1750	2.4726	2.5155	4.6888	5.5870	4.7997	3.5099	3.7701
H6	4.9815	5.1765	5.9156	1.0916	1.7659		1.7736	3.4266	4.1540	3.0007	2.1761	2.5017	3.0727	4.2119	4.8668	4.3479	2.8169	2.5928
H7	4.6102	4.5031	5.6228	1.0880	1.7533	1.7736		2.8049	3.7143	2.2231	2.1812	3.0620	2.5101	4.2832	4.9678	4.7624	2.8733	3.2146
N8	2.8835	2.5134	3.7745	3.0666	4.0587	3.4266	2.8049		1.0175	1.0132	2.4839	3.4002	2.7123	2.4192	2.6430	3.3623	1.4734	2.1375
H9	3.2256	2.7983	3.9419	3.9680	5.0016	4.1540	3.7143	1.0175		1.6187	3.3589	4.1523	3.6459	2.6048	2.3842	3.5868	2.0428	2.3993
H10	3.8193	3.4433	4.7500	2.7364	3.7504	3.0007	2.2231	1.0132	1.6187		2.7088	3.6954	3.0536	3.3138	3.5566	4.1493	2.0531	2.4248
C11	2.9282	3.2522	3.8633	1.5377	2.1750	2.1761	2.1812	2.4839	3.3589	2.7088		1.0915	1.0875	2.5178	3.4578	2.7362	1.5312	2.1421
H12	3.2226	3.8210	3.9930	2.1481	2.4726	2.5017	3.0620	3.4002	4.1523	3.6954	1.0915		1.7660	2.6938	3.6815	2.4555	2.1293	2.4345
H13	2.5531	2.7823	3.4902	2.1672	2.5155	3.0727	2.5101	2.7123	3.6459	3.0536	1.0875	1.7660		2.7355	3.7412	3.0764	2.1412	3.0356
C14	1.4717	2.0368	2.0447	3.9120	4.6888	4.2119	4.2832	2.4192	2.6048	3.3138	2.5178	2.6938	2.7355		1.0982	1.0904	1.5268	2.1304
H15	2.1531	2.4364	2.4194	4.7066	5.5870	4.8668	4.9678	2.6430	2.3842	3.5566	3.4578	3.6815	3.7412	1.0982		1.7707	2.1428	2.4323
H16	2.0910	2.9275	2.3960	4.1576	4.7997	4.3479	4.7624	3.3623	3.5868	4.1493	2.7362	2.4555	3.0764	1.0904	1.7707		2.1385	2.4171
C17	2.4629	2.6569	3.3434	2.5743	3.5099	2.8169	2.8733	1.4734	2.0428	2.0531	1.5312	2.1293	2.1412	1.5268	2.1428	2.1385		1.0982
H18	3.3904	3.6558	4.1514	2.7944	3.7701	2.5928	3.2146	2.1375	2.3993	2.4248	2.1421	2.4345	3.0356	2.1304	2.4323	2.4171	1.0982

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	113.016	N1	C14	H16	108.482
N1	C14	C17	110.433	H2	N1	H3	107.126
H2	N1	C14	108.542	H3	N1	C14	109.212
C4	C11	H12	108.377	C4	C11	H13	110.098
C4	C11	C17	114.030	H5	C4	H6	108.144
H5	C4	H7	107.283	H5	C4	C11	110.615
H6	C4	H7	108.929	H6	C4	C11	110.563
H7	C4	C11	111.193	N8	C17	C11	111.506
N8	C17	C14	107.468	N8	C17	H18	111.614
H9	N8	H10	105.709	H9	N8	C17	108.805
H10	N8	C17	109.930	C11	C17	C14	110.845
C11	C17	H18	107.972	H12	C11	H13	108.280
H12	C11	C17	107.368	H13	C11	C17	108.513
C14	C17	H18	107.377	H15	C14	H16	108.017
H15	C14	C17	108.329	H16	C14	C17	108.445

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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