CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-267.835598
Energy at 298.15K	-267.850145
HF Energy	-267.263374
Nuclear repulsion energy	258.305299

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3637	3511	4.26
2	A	3628	3502	0.74
3	A	3507	3385	4.14
4	A	3503	3382	0.55
5	A	3126	3018	61.40
6	A	3114	3006	49.74
7	A	3098	2990	17.93
8	A	3069	2963	52.35
9	A	3049	2943	18.59
10	A	3010	2906	39.48
11	A	2965	2862	110.38
12	A	2936	2835	85.86
13	A	1711	1652	48.37
14	A	1691	1632	55.35
15	A	1545	1491	9.46
16	A	1543	1489	4.76
17	A	1540	1486	4.77
18	A	1514	1462	5.55
19	A	1461	1410	12.61
20	A	1452	1402	1.15
21	A	1433	1383	4.31
22	A	1408	1359	12.92
23	A	1376	1328	0.20
24	A	1320	1275	0.81
25	A	1290	1245	3.42
26	A	1273	1229	3.63
27	A	1197	1155	2.43
28	A	1152	1112	8.42
29	A	1110	1071	4.82
30	A	1076	1039	10.03
31	A	1060	1023	6.26
32	A	1023	987	2.16
33	A	977	943	14.15
34	A	917	885	5.62
35	A	869	839	35.88
36	A	788	761	124.18
37	A	786	758	22.48
38	A	755	728	206.10
39	A	616	594	38.11
40	A	430	415	4.93
41	A	376	363	3.38
42	A	342	330	43.74
43	A	292	282	45.74
44	A	231	223	0.73
45	A	209	201	7.21
46	A	200	193	21.48
47	A	135	130	6.38
48	A	70	67	0.47

Unscaled Zero Point Vibrational Energy (zpe) 36904.2 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35623.6 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 MP2/SDD

A	B	C
0.17876	0.07084	0.06107

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.999	-0.624	-0.632
H2	1.914	0.158	-1.287
H3	2.950	-0.995	-0.590
C4	-2.467	-0.358	-0.054
H5	-3.097	-1.131	-0.532
H6	-2.764	-0.281	1.009
H7	-2.696	0.606	-0.545
N8	0.072	1.554	-0.307
H9	0.452	2.353	0.209
H10	-0.807	1.802	-0.767
C11	-0.954	-0.731	-0.180
H12	-0.784	-1.722	0.282
H13	-0.659	-0.813	-1.241
C14	1.431	-0.259	0.702
H15	2.036	0.505	1.247
H16	1.390	-1.168	1.331
C17	-0.012	0.294	0.519
H18	-0.423	0.497	1.538

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0239	1.0222	4.5105	5.1215	5.0486	4.8545	2.9254	3.4586	3.7116	2.9891	3.1283	2.7328	1.4949	2.1928	2.1260	2.4926	3.4395
H2	1.0239		1.7001	4.5798	5.2282	5.2288	4.6910	2.5098	3.0320	3.2211	3.1998	3.6437	2.7497	2.0890	2.5615	2.9814	2.6443	3.6820
H3	1.0222	1.7001		5.4806	6.0488	5.9762	5.8696	3.8546	4.2531	4.6875	3.9348	3.9035	3.6716	2.1260	2.5424	2.4811	3.4163	4.2586
C4	4.5105	4.5798	5.4806		1.1052	1.1063	1.1064	3.1886	3.9926	2.8162	1.5628	2.1914	2.2101	3.9717	4.7660	4.1770	2.6038	2.7279
H5	5.1215	5.2282	6.0488	1.1052		1.7907	1.7826	4.1593	5.0279	3.7283	2.2077	2.5217	2.5590	4.7732	5.6734	4.8581	3.5567	3.7524
H6	5.0486	5.2288	5.9762	1.1063	1.7907		1.7902	3.6248	4.2329	3.3645	2.2115	2.5537	3.1266	4.2060	4.8694	4.2594	2.8531	2.5223
H7	4.8545	4.6910	5.8696	1.1064	1.7826	1.7902		2.9361	3.6787	2.2472	2.2262	3.1241	2.5792	4.3977	5.0615	4.8337	2.9043	3.0847
N8	2.9254	2.5098	3.8546	3.1886	4.1593	3.6248	2.9361		1.0244	1.0230	2.5076	3.4365	2.6472	2.4796	2.7150	3.4389	1.5085	2.1827
H9	3.4586	3.0320	4.2531	3.9926	5.0279	4.2329	3.6787	1.0244		1.6854	3.4116	4.2589	3.6551	2.8325	2.6461	3.8127	2.1331	2.4446
H10	3.7116	3.2211	4.6875	2.8162	3.7283	3.3645	2.2472	1.0230	1.6854		2.6040	3.6769	2.6620	3.3784	3.7178	4.2484	2.1352	2.6759
C11	2.9891	3.1998	3.9348	1.5628	2.2077	2.2115	2.2262	2.5076	3.4116	2.6040		1.1069	1.1041	2.5867	3.5367	2.8232	1.5582	2.1775
H12	3.1283	3.6437	3.9035	2.1914	2.5217	2.5537	3.1241	3.4365	4.2589	3.6769	1.1069		1.7783	2.6879	3.7210	2.4766	2.1720	2.5749
H13	2.7328	2.7497	3.6716	2.2101	2.5590	3.1266	2.5792	2.6472	3.6551	2.6620	1.1041	1.7783		2.9068	3.8976	3.3072	2.1780	3.0811
C14	1.4949	2.0890	2.1260	3.9717	4.7732	4.2060	4.3977	2.4796	2.8325	3.3784	2.5867	2.6879	2.9068		1.1168	1.1065	1.5565	2.1700
H15	2.1928	2.5615	2.5424	4.7660	5.6734	4.8694	5.0615	2.7150	2.6461	3.7178	3.5367	3.7210	3.8976	1.1168		1.7956	2.1840	2.4764
H16	2.1260	2.9814	2.4811	4.1770	4.8581	4.2594	4.8337	3.4389	3.8127	4.2484	2.8232	2.4766	3.3072	1.1065	1.7956		2.1826	2.4705
C17	2.4926	2.6443	3.4163	2.6038	3.5567	2.8531	2.9043	1.5085	2.1331	2.1352	1.5582	2.1720	2.1780	1.5565	2.1840	2.1826		1.1166
H18	3.4395	3.6820	4.2586	2.7279	3.7524	2.5223	3.0847	2.1827	2.4446	2.6759	2.1775	2.5749	3.0811	2.1700	2.4764	2.4705	1.1166

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	113.414	N1	C14	H16	108.702
N1	C14	C17	109.530	H2	N1	H3	112.378
H2	N1	C14	110.675	H3	N1	C14	113.940
C4	C11	H12	109.144	C4	C11	H13	110.764
C4	C11	C17	113.080	H5	C4	H6	108.140
H5	C4	H7	107.413	H5	C4	C11	110.507
H6	C4	H7	108.002	H6	C4	C11	110.738
H7	C4	C11	111.892	N8	C17	C11	109.694
N8	C17	C14	107.988	N8	C17	H18	111.631
H9	N8	H10	110.815	H9	N8	C17	113.349
H10	N8	C17	113.628	C11	C17	C14	112.297
C11	C17	H18	107.854	H12	C11	H13	107.088
H12	C11	C17	107.970	H13	C11	C17	108.584
C14	C17	H18	107.396	H15	C14	H16	107.736
H15	C14	C17	108.450	H16	C14	C17	108.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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