CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-268.592632
Energy at 298.15K	-268.607495
HF Energy	-267.453620
Nuclear repulsion energy	264.462075

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3630	3454	8.43
2	A	3623	3447	3.22
3	A	3531	3359	3.67
4	A	3526	3355	0.29
5	A	3163	3010	32.47
6	A	3160	3007	26.82
7	A	3141	2989	3.23
8	A	3108	2958	31.39
9	A	3087	2937	14.69
10	A	3069	2920	23.82
11	A	3004	2858	106.71
12	A	2990	2845	34.99
13	A	1650	1570	36.90
14	A	1637	1558	40.72
15	A	1524	1450	7.75
16	A	1522	1448	6.04
17	A	1513	1439	4.36
18	A	1488	1416	1.99
19	A	1436	1366	1.06
20	A	1429	1360	8.07
21	A	1416	1347	2.34
22	A	1394	1327	11.89
23	A	1346	1281	1.31
24	A	1312	1248	0.84
25	A	1293	1230	1.64
26	A	1269	1208	1.45
27	A	1199	1141	3.58
28	A	1169	1112	4.47
29	A	1118	1064	4.05
30	A	1083	1030	2.82
31	A	1080	1028	3.27
32	A	1021	972	0.74
33	A	990	942	20.12
34	A	943	898	17.81
35	A	914	870	52.11
36	A	863	821	128.76
37	A	829	789	22.43
38	A	773	736	1.75
39	A	623	593	17.90
40	A	448	427	5.85
41	A	380	362	2.56
42	A	339	322	29.61
43	A	288	274	18.97
44	A	275	262	41.58
45	A	244	232	8.01
46	A	222	212	1.60
47	A	150	142	3.49
48	A	88	83	0.70

Unscaled Zero Point Vibrational Energy (zpe) 37149.3 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 35347.5 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/Def2TZVPP

A	B	C
0.18954	0.07441	0.06443

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.956	-0.604	-0.650
H2	1.837	0.187	-1.272
H3	2.949	-0.783	-0.587
C4	-2.393	-0.329	-0.112
H5	-3.031	-1.139	-0.460
H6	-2.739	-0.035	0.880
H7	-2.552	0.511	-0.787
N8	0.012	1.480	-0.324
H9	0.486	2.233	0.163
H10	-0.931	1.808	-0.485
C11	-0.933	-0.765	-0.080
H12	-0.840	-1.676	0.514
H13	-0.583	-1.003	-1.082
C14	1.426	-0.222	0.655
H15	2.013	0.562	1.153
H16	1.436	-1.092	1.314
C17	-0.009	0.282	0.525
H18	-0.370	0.501	1.539

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0137	1.0114	4.3903	5.0189	4.9700	4.6454	2.8683	3.2973	3.7659	2.9493	3.2127	2.6063	1.4600	2.1480	2.0894	2.4547	3.3803
H2	1.0137		1.6270	4.4165	5.1106	5.0614	4.4274	2.4289	2.8409	3.3031	3.1630	3.7190	2.7044	2.0132	2.4599	2.9131	2.5782	3.5884
H3	1.0114	1.6270		5.3822	5.9921	5.9213	5.6546	3.7168	3.9656	4.6671	3.9156	4.0459	3.5739	2.0442	2.3898	2.4492	3.3346	4.1460
C4	4.3903	4.4165	5.3822		1.0886	1.0906	1.0897	3.0172	3.8634	2.6157	1.5234	2.1487	2.1609	3.8965	4.6700	4.1565	2.5425	2.7399
H5	5.0189	5.1106	5.9921	1.0886		1.7607	1.7495	4.0177	4.9121	3.6187	2.1645	2.4570	2.5289	4.6849	5.5626	4.8067	3.4823	3.7106
H6	4.9700	5.0614	5.9213	1.0906	1.7607		1.7643	3.3635	4.0068	2.9200	2.1706	2.5358	3.0709	4.1747	4.7972	4.3284	2.7711	2.5163
H7	4.6454	4.4274	5.6546	1.0897	1.7495	1.7643		2.7800	3.6187	2.0972	2.1789	3.0671	2.5011	4.2943	4.9606	4.7844	2.8712	3.1896
N8	2.8683	2.4289	3.7168	3.0172	4.0177	3.3635	2.7800		1.0140	1.0122	2.4481	3.3750	2.6641	2.4199	2.6510	3.3657	1.4690	2.1397
H9	3.2973	2.8409	3.9656	3.8634	4.9121	4.0068	3.6187	1.0140		1.6155	3.3255	4.1427	3.6288	2.6749	2.4709	3.6450	2.0451	2.3723
H10	3.7659	3.3031	4.6671	2.6157	3.6187	2.9200	2.0972	1.0122	1.6155		2.6045	3.6257	2.8951	3.3138	3.5928	4.1540	2.0501	2.4747
C11	2.9493	3.1630	3.9156	1.5234	2.1645	2.1706	2.1789	2.4481	3.3255	2.6045		1.0917	1.0881	2.5299	3.4587	2.7684	1.5220	2.1308
H12	3.2127	3.7190	4.0459	2.1487	2.4570	2.5358	3.0671	3.3750	4.1427	3.6257	1.0917		1.7508	2.6959	3.6824	2.4823	2.1272	2.4518
H13	2.6063	2.7044	3.5739	2.1609	2.5289	3.0709	2.5011	2.6641	3.6288	2.8951	1.0881	1.7508		2.7687	3.7667	3.1346	2.1368	3.0299
C14	1.4600	2.0132	2.0442	3.8965	4.6849	4.1747	4.2943	2.4199	2.6749	3.3138	2.5299	2.6959	2.7687		1.0990	1.0911	1.5260	2.1285
H15	2.1480	2.4599	2.3898	4.6700	5.5626	4.7972	4.9606	2.6510	2.4709	3.5928	3.4587	3.6824	3.7667	1.0990		1.7598	2.1355	2.4157
H16	2.0894	2.9131	2.4492	4.1565	4.8067	4.3284	4.7844	3.3657	3.6450	4.1540	2.7684	2.4823	3.1346	1.0911	1.7598		2.1442	2.4193
C17	2.4547	2.5782	3.3346	2.5425	3.4823	2.7711	2.8712	1.4690	2.0451	2.0501	1.5220	2.1272	2.1368	1.5260	2.1355	2.1442		1.0987
H18	3.3803	3.5884	4.1460	2.7399	3.7106	2.5163	3.1896	2.1397	2.3723	2.4747	2.1308	2.4518	3.0299	2.1285	2.4157	2.4193	1.0987

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	113.402	N1	C14	H16	109.125
N1	C14	C17	110.570	H2	N1	H3	106.923
H2	N1	C14	107.582	H3	N1	C14	110.295
C4	C11	H12	109.394	C4	C11	H13	110.566
C4	C11	C17	113.201	H5	C4	H6	107.791
H5	C4	H7	106.868	H5	C4	C11	110.830
H6	C4	H7	108.034	H6	C4	C11	111.190
H7	C4	C11	111.925	N8	C17	C11	109.854
N8	C17	C14	107.783	N8	C17	H18	112.081
H9	N8	H10	105.745	H9	N8	C17	109.541
H10	N8	C17	110.068	C11	C17	C14	112.197
C11	C17	H18	107.693	H12	C11	H13	106.868
H12	C11	C17	107.816	H13	C11	C17	108.765
C14	C17	H18	107.256	H15	C14	H16	106.930
H15	C14	C17	107.773	H16	C14	C17	108.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H12N2 (1,2-Butanediamine)

using model chemistry: MP2/Def2TZVPP

States and conformations

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