CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-266.439398
Energy at 298.15K	-266.454394
HF Energy	-265.855512
Nuclear repulsion energy	261.717172

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3365	2.55
2	A	3528	3356	0.37
3	A	3425	3258	10.33
4	A	3419	3253	2.47
5	A	3188	3032	15.40
6	A	3150	2997	31.45
7	A	3143	2990	24.12
8	A	3110	2959	39.38
9	A	3094	2943	8.11
10	A	3077	2927	19.60
11	A	2991	2845	83.59
12	A	2963	2819	75.12
13	A	1747	1662	27.56
14	A	1723	1639	42.17
15	A	1614	1536	1.81
16	A	1610	1531	7.91
17	A	1602	1524	3.61
18	A	1580	1503	4.84
19	A	1492	1420	6.67
20	A	1475	1403	7.96
21	A	1453	1382	6.54
22	A	1436	1366	4.61
23	A	1398	1330	0.78
24	A	1362	1295	1.76
25	A	1323	1259	2.88
26	A	1306	1242	2.66
27	A	1229	1170	8.12
28	A	1175	1117	11.47
29	A	1129	1074	0.34
30	A	1105	1051	12.25
31	A	1063	1011	7.86
32	A	1033	983	1.31
33	A	986	938	9.09
34	A	921	876	8.22
35	A	911	866	50.56
36	A	844	803	148.27
37	A	818	778	71.78
38	A	780	742	22.50
39	A	623	593	22.81
40	A	451	429	6.37
41	A	401	381	20.62
42	A	380	362	69.68
43	A	322	306	20.93
44	A	269	256	6.52
45	A	245	233	22.41
46	A	228	217	4.21
47	A	171	162	10.63
48	A	83	79	1.51

Unscaled Zero Point Vibrational Energy (zpe) 37454.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35630.7 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 MP2/3-21G*

A	B	C
0.18246	0.07352	0.06400

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.900	-0.609	-0.695
H2	1.715	0.209	-1.284
H3	2.891	-0.863	-0.718
C4	-2.421	-0.309	-0.122
H5	-3.049	-1.116	-0.516
H6	-2.779	-0.052	0.882
H7	-2.558	0.562	-0.773
N8	0.081	1.504	-0.308
H9	0.526	2.280	0.193
H10	-0.847	1.799	-0.620
C11	-0.937	-0.757	-0.073
H12	-0.863	-1.678	0.519
H13	-0.552	-0.975	-1.071
C14	1.443	-0.265	0.680
H15	2.062	0.494	1.196
H16	1.436	-1.168	1.301
C17	0.002	0.287	0.570
H18	-0.368	0.511	1.587

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0245	1.0228	4.3692	4.9784	4.9690	4.6094	2.8144	3.3204	3.6537	2.9083	3.2019	2.5076	1.4897	2.1950	2.1246	2.4503	3.4067
H2	1.0245		1.6884	4.3274	5.0044	4.9958	4.3176	2.3020	2.8086	3.0877	3.0714	3.6687	2.5664	2.0389	2.5202	2.9424	2.5252	3.5599
H3	1.0228	1.6884		5.3735	5.9487	5.9464	5.6316	3.6960	4.0373	4.5895	3.8830	4.0352	3.4626	2.0994	2.4873	2.5070	3.3647	4.2208
C4	4.3692	4.3274	5.3735		1.0955	1.0966	1.0958	3.0952	3.9352	2.6775	1.5510	2.1714	2.1993	3.9464	4.7417	4.2001	2.5896	2.7941
H5	4.9784	5.0044	5.9487	1.0955		1.7768	1.7673	4.0868	4.9814	3.6545	2.1877	2.4836	2.5621	4.7256	5.6258	4.8396	3.5294	3.7755
H6	4.9690	4.9958	5.9464	1.0966	1.7768		1.7789	3.4666	4.1032	3.0688	2.1912	2.5391	3.1024	4.2318	4.8823	4.3803	2.8192	2.5742
H7	4.6094	4.3176	5.6316	1.0958	1.7673	1.7789		2.8395	3.6591	2.1161	2.2036	3.0921	2.5443	4.3354	5.0222	4.8210	2.9033	3.2191
N8	2.8144	2.3020	3.6960	3.0952	4.0868	3.4666	2.8395		1.0258	1.0227	2.4904	3.4205	2.6693	2.4410	2.6847	3.4006	1.5025	2.1861
H9	3.3204	2.8086	4.0373	3.9352	4.9814	4.1032	3.6591	1.0258		1.6666	3.3816	4.2076	3.6545	2.7487	2.5608	3.7345	2.0950	2.4233
H10	3.6537	3.0877	4.5895	2.6775	3.6545	3.0688	2.1161	1.0227	1.6666		2.6155	3.6593	2.8256	3.3457	3.6697	4.2081	2.1033	2.6002
C11	2.9083	3.0714	3.8830	1.5510	2.1877	2.1912	2.2036	2.4904	3.3816	2.6155		1.0977	1.0917	2.5442	3.4888	2.7729	1.5444	2.1647
H12	3.2019	3.6687	4.0352	2.1714	2.4836	2.5391	3.0921	3.4205	4.2076	3.6593	1.0977		1.7665	2.7091	3.7059	2.4812	2.1477	2.4852
H13	2.5076	2.5664	3.4626	2.1993	2.5621	3.1024	2.5443	2.6693	3.6545	2.8256	1.0917	1.7665		2.7478	3.7592	3.1013	2.1427	3.0504
C14	1.4897	2.0389	2.0994	3.9464	4.7256	4.2318	4.3354	2.4410	2.7487	3.3457	2.5442	2.7091	2.7478		1.1071	1.0962	1.5464	2.1685
H15	2.1950	2.5202	2.4873	4.7417	5.6258	4.8823	5.0222	2.6847	2.5608	3.6697	3.4888	3.7059	3.7592	1.1071		1.7792	2.1632	2.4618
H16	2.1246	2.9424	2.5070	4.2001	4.8396	4.3803	4.8210	3.4006	3.7345	4.2081	2.7729	2.4812	3.1013	1.0962	1.7792		2.1697	2.4808
C17	2.4503	2.5252	3.3647	2.5896	3.5294	2.8192	2.9033	1.5025	2.0950	2.1033	1.5444	2.1477	2.1427	1.5464	2.1632	2.1697		1.1053
H18	3.4067	3.5599	4.2208	2.7941	3.7755	2.5742	3.2191	2.1861	2.4233	2.6002	2.1647	2.4852	3.0504	2.1685	2.4618	2.4808	1.1053

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	114.605	N1	C14	H16	109.554
N1	C14	C17	107.601	H2	N1	H3	111.115
H2	N1	C14	106.917	H3	N1	C14	112.013
C4	C11	H12	108.924	C4	C11	H13	111.471
C4	C11	C17	113.568	H5	C4	H6	108.302
H5	C4	H7	107.512	H5	C4	C11	110.326
H6	C4	H7	108.472	H6	C4	C11	110.542
H7	C4	C11	111.572	N8	C17	C11	109.640
N8	C17	C14	106.367	N8	C17	H18	113.037
H9	N8	H10	108.894	H9	N8	C17	110.499
H10	N8	C17	111.388	C11	C17	C14	110.800
C11	C17	H18	108.425	H12	C11	H13	107.578
H12	C11	C17	107.556	H13	C11	C17	107.509
C14	C17	H18	108.574	H15	C14	H16	107.715
H15	C14	C17	108.074	H16	C14	C17	109.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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