CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-268.293529
Energy at 298.15K	-268.308468
HF Energy	-267.364032
Nuclear repulsion energy	262.974486

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3434	3.09
2	A	3596	3425	0.36
3	A	3506	3340	4.29
4	A	3500	3334	1.09
5	A	3177	3026	36.66
6	A	3173	3023	27.03
7	A	3157	3007	3.62
8	A	3108	2961	43.09
9	A	3091	2945	13.60
10	A	3073	2927	28.40
11	A	2991	2849	125.78
12	A	2975	2834	44.28
13	A	1644	1566	29.92
14	A	1631	1554	36.55
15	A	1510	1438	3.72
16	A	1506	1435	6.98
17	A	1497	1426	4.57
18	A	1475	1405	1.57
19	A	1446	1377	0.86
20	A	1432	1364	9.09
21	A	1411	1344	2.45
22	A	1395	1328	10.60
23	A	1345	1281	1.64
24	A	1306	1244	1.19
25	A	1301	1239	1.19
26	A	1270	1210	0.75
27	A	1203	1146	5.12
28	A	1176	1120	5.80
29	A	1128	1075	1.92
30	A	1094	1042	1.93
31	A	1087	1035	3.37
32	A	1027	978	0.25
33	A	1003	956	38.39
34	A	961	916	37.77
35	A	951	906	38.56
36	A	899	856	97.92
37	A	839	799	9.44
38	A	774	737	0.62
39	A	626	597	16.71
40	A	451	430	5.84
41	A	389	371	5.38
42	A	344	327	32.43
43	A	293	279	10.93
44	A	282	268	50.50
45	A	244	233	12.04
46	A	226	215	1.52
47	A	158	151	4.03
48	A	77	73	1.47

Unscaled Zero Point Vibrational Energy (zpe) 37176.3 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 35410.5 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/cc-pVDZ

A	B	C
0.18698	0.07389	0.06404

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.927	-0.633	-0.664
H2	1.798	0.172	-1.284
H3	2.936	-0.785	-0.614
C4	-2.399	-0.326	-0.123
H5	-3.046	-1.158	-0.446
H6	-2.764	0.021	0.860
H7	-2.544	0.492	-0.850
N8	0.024	1.480	-0.344
H9	0.521	2.231	0.147
H10	-0.929	1.835	-0.450
C11	-0.935	-0.768	-0.047
H12	-0.857	-1.667	0.590
H13	-0.562	-1.053	-1.044
C14	1.440	-0.214	0.653
H15	2.048	0.588	1.133
H16	1.460	-1.080	1.340
C17	-0.000	0.297	0.535
H18	-0.354	0.535	1.565

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0245	1.0224	4.3700	5.0046	4.9754	4.6140	2.8611	3.2915	3.7802	2.9301	3.2241	2.5525	1.4650	2.1751	2.1058	2.4525	3.3959
H2	1.0245		1.6316	4.3829	5.0925	5.0432	4.3756	2.3959	2.8136	3.3011	3.1433	3.7350	2.6700	2.0078	2.4649	2.9276	2.5610	3.5888
H3	1.0224	1.6316		5.3774	5.9960	5.9430	5.6324	3.6991	3.9380	4.6724	3.9123	4.0770	3.5352	2.0417	2.3921	2.4668	3.3337	4.1611
C4	4.3700	4.3829	5.3774		1.1025	1.1047	1.1035	3.0302	3.8901	2.6334	1.5313	2.1645	2.1796	3.9186	4.7101	4.1955	2.5644	2.7874
H5	5.0046	5.0925	5.9960	1.1025		1.7819	1.7713	4.0493	4.9554	3.6659	2.1834	2.4739	2.5567	4.7141	5.6109	4.8473	3.5152	3.7617
H6	4.9754	5.0432	5.9430	1.1047	1.7819		1.7871	3.3695	4.0226	2.8934	2.1893	2.5612	3.1031	4.2163	4.8531	4.3918	2.7969	2.5628
H7	4.6140	4.3756	5.6324	1.1035	1.7713	1.7871		2.7985	3.6624	2.1386	2.1957	3.0955	2.5204	4.3171	5.0029	4.8273	2.9035	3.2603
N8	2.8611	2.3959	3.6991	3.0302	4.0493	3.3695	2.7985		1.0251	1.0227	2.4618	3.3996	2.6928	2.4231	2.6593	3.3841	1.4741	2.1634
H9	3.2915	2.8136	3.9380	3.8901	4.9554	4.0226	3.6624	1.0251		1.6170	3.3386	4.1583	3.6571	2.6611	2.4503	3.6424	2.0397	2.3776
H10	3.7802	3.3011	4.6724	2.6334	3.6659	2.8934	2.1386	1.0227	1.6170		2.6333	3.6540	2.9711	3.3212	3.5947	4.1722	2.0487	2.4655
C11	2.9301	3.1433	3.9123	1.5313	2.1834	2.1893	2.1957	2.4618	3.3386	2.6333		1.1056	1.1018	2.5373	3.4821	2.7854	1.5320	2.1521
H12	3.2241	3.7350	4.0770	2.1645	2.4739	2.5612	3.0955	3.3996	4.1583	3.6540	1.1056		1.7712	2.7194	3.7174	2.5056	2.1442	2.4598
H13	2.5525	2.6700	3.5352	2.1796	2.5567	3.1031	2.5204	2.6928	3.6571	2.9711	1.1018	1.7712		2.7560	3.7740	3.1268	2.1527	3.0611
C14	1.4650	2.0078	2.0417	3.9186	4.7141	4.2163	4.3171	2.4231	2.6611	3.3212	2.5373	2.7194	2.7560		1.1144	1.1052	1.5332	2.1477
H15	2.1751	2.4649	2.3921	4.7101	5.6109	4.8531	5.0029	2.6593	2.4503	3.5947	3.4821	3.7174	3.7740	1.1144		1.7802	2.1529	2.4414
H16	2.1058	2.9276	2.4668	4.1955	4.8473	4.3918	4.8273	3.3841	3.6424	4.1722	2.7854	2.5056	3.1268	1.1052	1.7802		2.1625	2.4390
C17	2.4525	2.5610	3.3337	2.5644	3.5152	2.7969	2.9035	1.4741	2.0397	2.0487	1.5320	2.1442	2.1527	1.5332	2.1529	2.1625		1.1143
H18	3.3959	3.5888	4.1611	2.7874	3.7617	2.5628	3.2603	2.1634	2.3776	2.4655	2.1521	2.4598	3.0611	2.1477	2.4414	2.4390	1.1143

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	114.283	N1	C14	H16	109.233
N1	C14	C17	109.749	H2	N1	H3	105.705
H2	N1	C14	106.159	H3	N1	C14	109.032
C4	C11	H12	109.278	C4	C11	H13	110.684
C4	C11	C17	113.680	H5	C4	H6	107.671
H5	C4	H7	106.830	H5	C4	C11	110.939
H6	C4	H7	108.052	H6	C4	C11	111.275
H7	C4	C11	111.862	N8	C17	C11	109.940
N8	C17	C14	107.350	N8	C17	H18	112.666
H9	N8	H10	104.302	H9	N8	C17	108.061
H10	N8	C17	108.935	C11	C17	C14	111.746
C11	C17	H18	107.785	H12	C11	H13	106.718
H12	C11	C17	107.673	H13	C11	C17	108.534
C14	C17	H18	107.377	H15	C14	H16	106.644
H15	C14	C17	107.766	H16	C14	C17	109.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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