CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-48.692323
Energy at 298.15K	-48.706873
HF Energy	-48.161926
Nuclear repulsion energy	148.693193

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3528	2.10
2	A	3639	3517	0.13
3	A	3518	3399	4.30
4	A	3512	3394	1.70
5	A	3144	3038	78.92
6	A	3123	3017	66.72
7	A	3109	3004	37.40
8	A	3087	2983	64.40
9	A	3061	2958	24.61
10	A	3020	2918	48.49
11	A	2973	2873	144.96
12	A	2946	2847	94.62
13	A	1707	1650	45.77
14	A	1688	1631	49.44
15	A	1534	1483	4.74
16	A	1533	1481	7.43
17	A	1526	1475	5.56
18	A	1504	1454	4.66
19	A	1455	1406	11.36
20	A	1449	1400	0.54
21	A	1435	1387	4.19
22	A	1401	1354	15.74
23	A	1370	1324	0.56
24	A	1319	1274	0.88
25	A	1286	1243	3.59
26	A	1269	1227	2.42
27	A	1194	1154	2.91
28	A	1152	1113	7.32
29	A	1109	1071	4.68
30	A	1074	1038	7.49
31	A	1064	1028	5.21
32	A	1019	985	2.20
33	A	978	945	12.77
34	A	919	888	6.49
35	A	865	836	39.60
36	A	789	762	129.79
37	A	780	754	31.16
38	A	761	735	195.41
39	A	613	592	37.34
40	A	425	411	5.13
41	A	372	359	3.96
42	A	341	330	53.95
43	A	291	282	38.79
44	A	227	220	4.75
45	A	216	209	24.18
46	A	202	195	1.15
47	A	133	129	6.35
48	A	73	70	0.41

Unscaled Zero Point Vibrational Energy (zpe) 36926.9 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35682.5 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/CEP-31G

A	B	C
0.17658	0.07012	0.06036

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	2.008	-0.638	-0.631
H2	1.931	0.137	-1.302
H3	2.963	-1.011	-0.580
C4	-2.480	-0.364	-0.054
H5	-3.112	-1.146	-0.527
H6	-2.781	-0.274	1.014
H7	-2.711	0.601	-0.558
N8	0.068	1.562	-0.318
H9	0.465	2.362	0.191
H10	-0.825	1.822	-0.754
C11	-0.957	-0.738	-0.175
H12	-0.784	-1.728	0.303
H13	-0.658	-0.833	-1.239
C14	1.441	-0.247	0.704
H15	2.050	0.530	1.238
H16	1.403	-1.153	1.350
C17	-0.013	0.302	0.520
H18	-0.424	0.510	1.544

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0277	1.0264	4.5333	5.1462	5.0765	4.8796	2.9493	3.4721	3.7532	3.0014	3.1395	2.7416	1.5024	2.2047	2.1342	2.5080	3.4587
H2	1.0277		1.7041	4.6113	5.2609	5.2660	4.7240	2.5426	3.0539	3.2754	3.2209	3.6641	2.7658	2.1003	2.5728	2.9954	2.6685	3.7123
H3	1.0264	1.7041		5.5064	6.0765	6.0061	5.8986	3.8814	4.2672	4.7326	3.9500	3.9157	3.6849	2.1326	2.5523	2.4854	3.4330	4.2772
C4	4.5333	4.6113	5.5064		1.1115	1.1129	1.1130	3.2054	4.0210	2.8298	1.5731	2.2058	2.2233	3.9957	4.7950	4.2038	2.6193	2.7472
H5	5.1462	5.2609	6.0765	1.1115		1.8014	1.7930	4.1826	5.0620	3.7539	2.2217	2.5395	2.5738	4.8018	5.7075	4.8898	3.5776	3.7766
H6	5.0765	5.2660	6.0061	1.1129	1.8014		1.8003	3.6421	4.2621	3.3682	2.2259	2.5702	3.1452	4.2335	4.9027	4.2885	2.8704	2.5403
H7	4.8796	4.7240	5.8986	1.1130	1.7930	1.8003		2.9508	3.7087	2.2555	2.2399	3.1434	2.5953	4.4221	5.0893	4.8624	2.9212	3.1082
N8	2.9493	2.5426	3.8814	3.2054	4.1826	3.6421	2.9508		1.0285	1.0271	2.5220	3.4550	2.6671	2.4906	2.7228	3.4545	1.5156	2.1950
H9	3.4721	3.0539	4.2672	4.0210	5.0620	4.2621	3.7087	1.0285		1.6884	3.4302	4.2781	3.6770	2.8325	2.6385	3.8177	2.1404	2.4598
H10	3.7532	3.2754	4.7326	2.8298	3.7539	3.3682	2.2555	1.0271	1.6884		2.6274	3.7040	2.7039	3.3971	3.7283	4.2703	2.1428	2.6765
C11	3.0014	3.2209	3.9500	1.5731	2.2217	2.2259	2.2399	2.5220	3.4302	2.6274		1.1132	1.1093	2.6008	3.5561	2.8400	1.5666	2.1900
H12	3.1395	3.6641	3.9157	2.2058	2.5395	2.5702	3.1434	3.4550	4.2781	3.7040	1.1132		1.7875	2.7026	3.7422	2.4916	2.1820	2.5841
H13	2.7416	2.7658	3.6849	2.2233	2.5738	3.1452	2.5953	2.6671	3.6770	2.7039	1.1093	1.7875		2.9202	3.9155	3.3245	2.1904	3.0993
C14	1.5024	2.1003	2.1326	3.9957	4.8018	4.2335	4.4221	2.4906	2.8325	3.3971	2.6008	2.7026	2.9202		1.1226	1.1127	1.5649	2.1810
H15	2.2047	2.5728	2.5523	4.7950	5.7075	4.9027	5.0893	2.7228	2.6385	3.7283	3.5561	3.7422	3.9155	1.1226		1.8065	2.1962	2.4927
H16	2.1342	2.9954	2.4854	4.2038	4.8898	4.2885	4.8624	3.4545	3.8177	4.2703	2.8400	2.4916	3.3245	1.1127	1.8065		2.1929	2.4778
C17	2.5080	2.6685	3.4330	2.6193	3.5776	2.8704	2.9212	1.5156	2.1404	2.1428	1.5666	2.1820	2.1904	1.5649	2.1962	2.1929		1.1234
H18	3.4587	3.7123	4.2772	2.7472	3.7766	2.5403	3.1082	2.1950	2.4598	2.6765	2.1900	2.5841	3.0993	2.1810	2.4927	2.4778	1.1234

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	113.466	N1	C14	H16	108.476
N1	C14	C17	109.680	H2	N1	H3	112.111
H2	N1	C14	110.821	H3	N1	C14	113.649
C4	C11	H12	109.199	C4	C11	H13	110.774
C4	C11	C17	113.075	H5	C4	H6	108.165
H5	C4	H7	107.420	H5	C4	C11	110.521
H6	C4	H7	107.959	H6	C4	C11	110.767
H7	C4	C11	111.859	N8	C17	C11	109.809
N8	C17	C14	107.890	N8	C17	H18	111.698
H9	N8	H10	110.453	H9	N8	C17	113.168
H10	N8	C17	113.470	C11	C17	C14	112.302
C11	C17	H18	107.863	H12	C11	H13	107.080
H12	C11	C17	107.823	H13	C11	C17	108.675
C14	C17	H18	107.297	H15	C14	H16	107.839
H15	C14	C17	108.486	H16	C14	C17	108.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G

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/CEP-31G

States and conformations

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