CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-268.317393
Energy at 298.15K
HF Energy	-267.371663
Nuclear repulsion energy	263.545681

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 MP2/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31+G**

A	B	C
0.18799	0.07381	0.06378

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

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.941	-0.626	-0.639
H2	1.851	0.136	-1.305
H3	2.919	-0.885	-0.580
C4	-2.395	-0.343	-0.100
H5	-3.019	-1.161	-0.460
H6	-2.741	-0.073	0.900
H7	-2.571	0.508	-0.761
N8	0.017	1.489	-0.336
H9	0.508	2.251	0.124
H10	-0.921	1.817	-0.542
C11	-0.926	-0.757	-0.082
H12	-0.814	-1.673	0.505
H13	-0.582	-0.981	-1.092
C14	1.426	-0.204	0.661
H15	2.017	0.594	1.138
H16	1.434	-1.059	1.341
C17	-0.008	0.298	0.524
H18	-0.371	0.519	1.540

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0155	1.0138	4.3790	4.9923	4.9593	4.6541	2.8751	3.3033	3.7638	2.9236	3.1618	2.5876	1.4606	2.1571	2.0898	2.4502	3.3774
H2	1.0155		1.6463	4.4396	5.1099	5.0978	4.4707	2.4768	2.8844	3.3303	3.1627	3.6944	2.6850	2.0400	2.4919	2.9335	2.6126	3.6305
H3	1.0138	1.6463		5.3639	5.9460	5.9066	5.6674	3.7579	4.0185	4.6958	3.8794	3.9669	3.5394	2.0578	2.4406	2.4347	3.3446	4.1589
C4	4.3790	4.4396	5.3639		1.0904	1.0921	1.0914	3.0381	3.8997	2.6522	1.5271	2.1532	2.1635	3.8990	4.6778	4.1542	2.5497	2.7444
H5	4.9923	5.1099	5.9460	1.0904		1.7645	1.7545	4.0321	4.9424	3.6443	2.1654	2.4607	2.5244	4.6833	5.5678	4.8050	3.4881	3.7200
H6	4.9593	5.0978	5.9066	1.0921	1.7645		1.7676	3.4016	4.0690	2.9936	2.1740	2.5356	3.0749	4.1756	4.8101	4.3126	2.7835	2.5249
H7	4.6541	4.4707	5.6674	1.0914	1.7545	1.7676		2.8002	3.6471	2.1179	2.1839	3.0735	2.5073	4.3018	4.9665	4.7873	2.8751	3.1836
N8	2.8751	2.4768	3.7579	3.0381	4.0321	3.4016	2.8002		1.0163	1.0145	2.4493	3.3759	2.6520	2.4177	2.6410	3.3638	1.4694	2.1474
H9	3.3033	2.8844	4.0185	3.8997	4.9424	4.0690	3.6471	1.0163		1.6346	3.3389	4.1586	3.6213	2.6758	2.4605	3.6470	2.0597	2.4043
H10	3.7638	3.3303	4.6958	2.6522	3.6443	2.9936	2.1179	1.0145	1.6346		2.6150	3.6452	2.8721	3.3224	3.5985	4.1671	2.0683	2.5143
C11	2.9236	3.1627	3.8794	1.5271	2.1654	2.1740	2.1839	2.4493	3.3389	2.6150		1.0933	1.0904	2.5275	3.4604	2.7723	1.5240	2.1372
H12	3.1618	3.6944	3.9669	2.1532	2.4607	2.5356	3.0735	3.3759	4.1586	3.6452	1.0933		1.7554	2.6835	3.6820	2.4763	2.1296	2.4646
H13	2.5876	2.6850	3.5394	2.1635	2.5244	3.0749	2.5073	2.6520	3.6213	2.8721	1.0904	1.7554		2.7762	3.7695	3.1607	2.1393	3.0371
C14	1.4606	2.0400	2.0578	3.8990	4.6833	4.1756	4.3018	2.4177	2.6758	3.3224	2.5275	2.6835	2.7762		1.1018	1.0929	1.5251	2.1274
H15	2.1571	2.4919	2.4406	4.6778	5.5678	4.8101	4.9665	2.6410	2.4605	3.5985	3.4604	3.6820	3.7695	1.1018		1.7646	2.1366	2.4229
H16	2.0898	2.9335	2.4347	4.1542	4.8050	4.3126	4.7873	3.3638	3.6470	4.1671	2.7723	2.4763	3.1607	1.0929	1.7646		2.1421	2.4062
C17	2.4502	2.6126	3.3446	2.5497	3.4881	2.7835	2.8751	1.4694	2.0597	2.0683	1.5240	2.1296	2.1393	1.5251	2.1366	2.1421		1.1018
H18	3.3774	3.6305	4.1589	2.7444	3.7200	2.5249	3.1836	2.1474	2.4043	2.5143	2.1372	2.4646	3.0371	2.1274	2.4229	2.4062	1.1018

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	113.931	N1	C14	H16	109.001
N1	C14	C17	110.277	H2	N1	H3	108.435
H2	N1	C14	109.635	H3	N1	C14	111.251
C4	C11	H12	109.400	C4	C11	H13	110.382
C4	C11	C17	113.374	H5	C4	H6	107.896
H5	C4	H7	107.061	H5	C4	C11	110.532
H6	C4	H7	108.095	H6	C4	C11	111.117
H7	C4	C11	111.957	N8	C17	C11	109.803
N8	C17	C14	107.669	N8	C17	H18	112.481
H9	N8	H10	107.207	H9	N8	C17	110.595
H10	N8	C17	111.435	C11	C17	C14	111.981
C11	C17	H18	107.874	H12	C11	H13	106.999
H12	C11	C17	107.772	H13	C11	C17	108.685
C14	C17	H18	107.057	H15	C14	H16	107.030
H15	C14	C17	107.755	H16	C14	C17	108.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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