CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-268.398080
Energy at 298.15K	-268.412992
HF Energy	-267.415667
Nuclear repulsion energy	263.745097

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3450	3.96
2	A	3623	3442	0.84
3	A	3533	3357	3.25
4	A	3527	3351	0.64
5	A	3166	3008	35.46
6	A	3158	3001	30.95
7	A	3142	2986	7.97
8	A	3105	2950	39.37
9	A	3085	2931	15.36
10	A	3066	2913	26.44
11	A	2992	2843	119.87
12	A	2977	2829	44.66
13	A	1643	1561	38.89
14	A	1633	1552	47.44
15	A	1532	1455	4.29
16	A	1531	1455	8.77
17	A	1520	1444	4.74
18	A	1495	1421	1.68
19	A	1451	1379	1.02
20	A	1444	1372	7.86
21	A	1426	1355	3.14
22	A	1407	1337	11.36
23	A	1358	1290	0.95
24	A	1319	1254	1.08
25	A	1306	1241	1.55
26	A	1279	1216	0.73
27	A	1210	1150	5.48
28	A	1178	1120	5.19
29	A	1126	1070	2.50
30	A	1091	1037	4.49
31	A	1089	1035	0.79
32	A	1030	979	0.35
33	A	1001	952	26.98
34	A	953	906	29.99
35	A	940	893	49.89
36	A	891	847	121.34
37	A	839	797	16.42
38	A	779	741	1.16
39	A	631	600	18.38
40	A	452	429	6.16
41	A	390	371	4.39
42	A	343	326	33.26
43	A	287	273	24.49
44	A	279	265	33.79
45	A	235	223	16.48
46	A	222	211	1.10
47	A	157	149	4.70
48	A	73	70	1.79

Unscaled Zero Point Vibrational Energy (zpe) 37271.5 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 35415.4 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 MP2/6-311G**

A	B	C
0.18796	0.07416	0.06422

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.930	-0.625	-0.658
H2	1.809	0.168	-1.283
H3	2.925	-0.817	-0.605
C4	-2.396	-0.329	-0.118
H5	-3.037	-1.160	-0.426
H6	-2.744	0.020	0.861
H7	-2.548	0.478	-0.843
N8	0.021	1.482	-0.337
H9	0.509	2.233	0.146
H10	-0.926	1.817	-0.482
C11	-0.931	-0.766	-0.056
H12	-0.846	-1.663	0.569
H13	-0.567	-1.034	-1.051
C14	1.435	-0.213	0.655
H15	2.036	0.583	1.130
H16	1.448	-1.076	1.331
C17	-0.002	0.295	0.531
H18	-0.358	0.527	1.551

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0163	1.0148	4.3694	5.0005	4.9562	4.6150	2.8608	3.2907	3.7613	2.9268	3.2077	2.5599	1.4626	2.1611	2.0964	2.4478	3.3829
H2	1.0163		1.6353	4.3913	5.0966	5.0342	4.3898	2.4118	2.8273	3.2924	3.1438	3.7189	2.6722	2.0101	2.4594	2.9175	2.5663	3.5857
H3	1.0148	1.6353		5.3652	5.9739	5.9144	5.6286	3.7131	3.9620	4.6669	3.8949	4.0390	3.5263	2.0425	2.4004	2.4491	3.3305	4.1514
C4	4.3694	4.3913	5.3652		1.0938	1.0958	1.0946	3.0281	3.8820	2.6261	1.5301	2.1575	2.1714	3.9101	4.6942	4.1759	2.5579	2.7700
H5	5.0005	5.0966	5.9739	1.0938		1.7703	1.7590	4.0421	4.9406	3.6496	2.1738	2.4578	2.5510	4.6970	5.5853	4.8177	3.4991	3.7325
H6	4.9562	5.0342	5.9144	1.0958	1.7703		1.7752	3.3494	3.9987	2.8875	2.1782	2.5530	3.0832	4.1903	4.8206	4.3581	2.7753	2.5348
H7	4.6150	4.3898	5.6286	1.0946	1.7590	1.7752		2.8045	3.6612	2.1341	2.1862	3.0776	2.5008	4.3111	4.9920	4.8073	2.8991	3.2450
N8	2.8608	2.4118	3.7131	3.0281	4.0421	3.3494	2.8045		1.0173	1.0151	2.4575	3.3860	2.6807	2.4201	2.6500	3.3709	1.4711	2.1497
H9	3.2907	2.8273	3.9620	3.8820	4.9406	3.9987	3.6612	1.0173		1.6209	3.3327	4.1464	3.6416	2.6641	2.4540	3.6375	2.0407	2.3737
H10	3.7613	3.2924	4.6669	2.6261	3.6496	2.8875	2.1341	1.0151	1.6209		2.6177	3.6361	2.9293	3.3149	3.5914	4.1585	2.0489	2.4738
C11	2.9268	3.1438	3.8949	1.5301	2.1738	2.1782	2.1862	2.4575	3.3327	2.6177		1.0968	1.0928	2.5319	3.4690	2.7719	1.5279	2.1414
H12	3.2077	3.7189	4.0390	2.1575	2.4578	2.5530	3.0776	3.3860	4.1464	3.6361	1.0968		1.7601	2.7045	3.6973	2.4882	2.1327	2.4499
H13	2.5599	2.6722	3.5263	2.1714	2.5510	3.0832	2.5008	2.6807	3.6416	2.9293	1.0928	1.7601		2.7553	3.7616	3.1206	2.1423	3.0420
C14	1.4626	2.0101	2.0425	3.9101	4.6970	4.1903	4.3111	2.4201	2.6641	3.3149	2.5319	2.7045	2.7553		1.1051	1.0963	1.5290	2.1370
H15	2.1611	2.4594	2.4004	4.6942	5.5853	4.8206	4.9920	2.6500	2.4540	3.5914	3.4690	3.6973	3.7616	1.1051		1.7714	2.1438	2.4317
H16	2.0964	2.9175	2.4491	4.1759	4.8177	4.3581	4.8073	3.3709	3.6375	4.1585	2.7719	2.4882	3.1206	1.0963	1.7714		2.1497	2.4250
C17	2.4478	2.5663	3.3305	2.5579	3.4991	2.7753	2.8991	1.4711	2.0407	2.0489	1.5279	2.1327	2.1423	1.5290	2.1438	2.1497		1.1050
H18	3.3829	3.5857	4.1514	2.7700	3.7325	2.5348	3.2450	2.1497	2.3737	2.4738	2.1414	2.4499	3.0420	2.1370	2.4317	2.4250	1.1050

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	113.900	N1	C14	H16	109.183
N1	C14	C17	109.795	H2	N1	H3	107.245
H2	N1	C14	106.983	H3	N1	C14	109.744
C4	C11	H12	109.326	C4	C11	H13	110.652
C4	C11	C17	113.537	H5	C4	H6	107.895
H5	C4	H7	106.987	H5	C4	C11	110.781
H6	C4	H7	108.273	H6	C4	C11	111.009
H7	C4	C11	111.721	N8	C17	C11	110.041
N8	C17	C14	107.525	N8	C17	H18	112.339
H9	N8	H10	105.791	H9	N8	C17	108.814
H10	N8	C17	109.628	C11	C17	C14	111.839
C11	C17	H18	107.762	H12	C11	H13	107.001
H12	C11	C17	107.555	H13	C11	C17	108.521
C14	C17	H18	107.354	H15	C14	H16	107.150
H15	C14	C17	107.860	H16	C14	C17	108.816

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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