CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-268.412558
Energy at 298.15K	-268.427471
HF Energy	-267.392711
Nuclear repulsion energy	264.063018

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3455	3.49
2	A	3641	3448	0.51
3	A	3549	3361	3.28
4	A	3543	3355	0.90
5	A	3174	3006	32.43
6	A	3163	2995	31.31
7	A	3149	2983	11.34
8	A	3112	2947	40.62
9	A	3093	2929	14.53
10	A	3072	2910	27.10
11	A	2993	2835	124.29
12	A	2978	2820	51.14
13	A	1737	1645	54.09
14	A	1722	1631	62.96
15	A	1553	1471	10.64
16	A	1552	1470	6.10
17	A	1538	1456	7.19
18	A	1519	1438	2.92
19	A	1465	1388	1.13
20	A	1456	1379	7.76
21	A	1448	1371	4.55
22	A	1421	1346	9.98
23	A	1371	1298	0.38
24	A	1334	1264	0.89
25	A	1319	1249	2.39
26	A	1286	1218	1.46
27	A	1221	1156	7.45
28	A	1185	1123	8.28
29	A	1134	1074	3.39
30	A	1100	1042	5.11
31	A	1097	1039	3.15
32	A	1040	985	0.69
33	A	1012	958	36.63
34	A	963	912	50.09
35	A	952	902	52.81
36	A	900	853	131.01
37	A	845	800	18.19
38	A	780	739	0.72
39	A	636	603	20.60
40	A	456	432	5.59
41	A	395	374	3.42
42	A	346	328	38.45
43	A	287	272	54.31
44	A	282	267	8.40
45	A	229	217	20.10
46	A	219	207	2.32
47	A	155	147	6.25
48	A	72	68	1.94

Unscaled Zero Point Vibrational Energy (zpe) 37569.2 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35581.8 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=FULL/6-311G*

A	B	C
0.18796	0.07439	0.06433

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.927	-0.627	-0.655
H2	1.806	0.155	-1.288
H3	2.915	-0.842	-0.603
C4	-2.394	-0.332	-0.116
H5	-3.033	-1.170	-0.402
H6	-2.741	0.033	0.856
H7	-2.561	0.456	-0.854
N8	0.025	1.485	-0.335
H9	0.505	2.239	0.146
H10	-0.917	1.808	-0.516
C11	-0.929	-0.761	-0.056
H12	-0.839	-1.659	0.566
H13	-0.564	-1.032	-1.049
C14	1.431	-0.212	0.653
H15	2.036	0.582	1.128
H16	1.445	-1.071	1.333
C17	-0.001	0.298	0.529
H18	-0.356	0.533	1.549

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0135	1.0123	4.3639	4.9957	4.9507	4.6207	2.8601	3.2976	3.7464	2.9211	3.1947	2.5538	1.4592	2.1570	2.0929	2.4444	3.3782
H2	1.0135		1.6414	4.3869	5.0943	5.0286	4.3982	2.4182	2.8440	3.2773	3.1363	3.7045	2.6609	2.0107	2.4642	2.9157	2.5665	3.5864
H3	1.0123	1.6414		5.3548	5.9597	5.9061	5.6328	3.7199	3.9822	4.6597	3.8831	4.0153	3.5119	2.0432	2.4077	2.4410	3.3292	4.1492
C4	4.3639	4.3869	5.3548		1.0926	1.0945	1.0932	3.0328	3.8826	2.6300	1.5274	2.1545	2.1700	3.9033	4.6903	4.1685	2.5562	2.7690
H5	4.9957	5.0943	5.9597	1.0926		1.7651	1.7530	4.0502	4.9431	3.6545	2.1709	2.4473	2.5560	4.6864	5.5768	4.8031	3.4946	3.7242
H6	4.9507	5.0286	5.9061	1.0945	1.7651		1.7713	3.3436	3.9882	2.8914	2.1788	2.5619	3.0827	4.1849	4.8160	4.3554	2.7721	2.5335
H7	4.6207	4.3982	5.6328	1.0932	1.7530	1.7713		2.8308	3.6843	2.1543	2.1869	3.0751	2.4980	4.3194	5.0072	4.8125	2.9136	3.2620
N8	2.8601	2.4182	3.7199	3.0328	4.0502	3.3436	2.8308		1.0146	1.0123	2.4565	3.3826	2.6814	2.4155	2.6456	3.3660	1.4685	2.1450
H9	3.2976	2.8440	3.9822	3.8826	4.9431	3.9882	3.6843	1.0146		1.6269	3.3311	4.1436	3.6419	2.6682	2.4599	3.6390	2.0416	2.3704
H10	3.7464	3.2773	4.6597	2.6300	3.6545	2.8914	2.1543	1.0123	1.6269		2.6100	3.6323	2.9105	3.3110	3.5953	4.1575	2.0520	2.4911
C11	2.9211	3.1363	3.8831	1.5274	2.1709	2.1788	2.1869	2.4565	3.3311	2.6100		1.0957	1.0916	2.5253	3.4635	2.7677	1.5249	2.1396
H12	3.1947	3.7045	4.0153	2.1545	2.4473	2.5619	3.0751	3.3826	4.1436	3.6323	1.0957		1.7542	2.6937	3.6877	2.4797	2.1287	2.4492
H13	2.5538	2.6609	3.5119	2.1700	2.5560	3.0827	2.4980	2.6814	3.6419	2.9105	1.0916	1.7542		2.7477	3.7549	3.1156	2.1385	3.0391
C14	1.4592	2.0107	2.0432	3.9033	4.6864	4.1849	4.3194	2.4155	2.6682	3.3110	2.5253	2.6937	2.7477		1.1048	1.0953	1.5259	2.1333
H15	2.1570	2.4642	2.4077	4.6903	5.5768	4.8160	5.0072	2.6456	2.4599	3.5953	3.4635	3.6877	3.7549	1.1048		1.7671	2.1422	2.4289
H16	2.0929	2.9157	2.4410	4.1685	4.8031	4.3554	4.8125	3.3660	3.6390	4.1575	2.7677	2.4797	3.1156	1.0953	1.7671		2.1474	2.4208
C17	2.4444	2.5665	3.3292	2.5562	3.4946	2.7721	2.9136	1.4685	2.0416	2.0520	1.5249	2.1287	2.1385	1.5259	2.1422	2.1474		1.1048
H18	3.3782	3.5864	4.1492	2.7690	3.7242	2.5335	3.2620	2.1450	2.3704	2.4911	2.1396	2.4492	3.0391	2.1333	2.4289	2.4208	1.1048

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	113.838	N1	C14	H16	109.203
N1	C14	C17	109.925	H2	N1	H3	108.240
H2	N1	C14	107.446	H3	N1	C14	110.214
C4	C11	H12	109.338	C4	C11	H13	110.805
C4	C11	C17	113.753	H5	C4	H6	107.621
H5	C4	H7	106.640	H5	C4	C11	110.816
H6	C4	H7	108.129	H6	C4	C11	111.340
H7	C4	C11	112.068	N8	C17	C11	110.288
N8	C17	C14	107.528	N8	C17	H18	112.163
H9	N8	H10	106.773	H9	N8	C17	109.249
H10	N8	C17	110.263	C11	C17	C14	111.741
C11	C17	H18	107.835	H12	C11	H13	106.638
H12	C11	C17	107.512	H13	C11	C17	108.503
C14	C17	H18	107.291	H15	C14	H16	106.867
H15	C14	C17	107.965	H16	C14	C17	108.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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