CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.261843
Energy at 298.15K	-269.276555
HF Energy	-269.261843
Nuclear repulsion energy	262.382552

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3463	5.63
2	A	3574	3458	1.77
3	A	3499	3385	2.98
4	A	3497	3383	0.63
5	A	3090	2989	42.99
6	A	3081	2981	39.51
7	A	3062	2963	11.90
8	A	3041	2942	42.39
9	A	3030	2931	11.27
10	A	3017	2919	29.78
11	A	2926	2831	126.72
12	A	2910	2816	46.79
13	A	1653	1600	37.86
14	A	1639	1585	39.75
15	A	1511	1462	6.22
16	A	1507	1458	7.66
17	A	1500	1451	4.22
18	A	1483	1435	1.65
19	A	1429	1383	9.44
20	A	1421	1375	2.14
21	A	1413	1367	1.56
22	A	1384	1339	14.41
23	A	1350	1306	2.21
24	A	1306	1264	1.18
25	A	1287	1245	2.28
26	A	1259	1218	2.05
27	A	1191	1152	2.80
28	A	1145	1107	5.46
29	A	1096	1060	3.08
30	A	1068	1033	7.01
31	A	1049	1015	3.05
32	A	1006	974	1.73
33	A	968	936	19.97
34	A	910	880	10.14
35	A	887	859	54.50
36	A	831	804	125.31
37	A	805	779	38.15
38	A	765	740	2.53
39	A	618	598	19.13
40	A	442	428	4.82
41	A	376	364	2.40
42	A	331	320	20.25
43	A	263	255	46.94
44	A	257	249	12.02
45	A	232	225	7.16
46	A	216	209	3.64
47	A	138	134	3.69
48	A	87	84	0.63

Unscaled Zero Point Vibrational Energy (zpe) 36563.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 35375.0 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 B3LYP/aug-cc-pVTZ

A	B	C
0.18729	0.07256	0.06251

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.997	-0.614	-0.638
H2	1.904	0.161	-1.286
H3	2.984	-0.821	-0.552
C4	-2.422	-0.343	-0.105
H5	-3.051	-1.159	-0.463
H6	-2.771	-0.072	0.895
H7	-2.606	0.508	-0.765
N8	0.016	1.506	-0.321
H9	0.498	2.255	0.164
H10	-0.922	1.842	-0.503
C11	-0.951	-0.758	-0.093
H12	-0.845	-1.676	0.492
H13	-0.617	-0.994	-1.102
C14	1.428	-0.228	0.656
H15	2.013	0.551	1.171
H16	1.423	-1.099	1.315
C17	-0.010	0.288	0.511
H18	-0.368	0.505	1.529

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0148	1.0125	4.4591	5.0798	5.0368	4.7390	2.9188	3.3350	3.8174	3.0015	3.2372	2.6814	1.4647	2.1515	2.0918	2.4823	3.3973
H2	1.0148		1.6339	4.5121	5.1927	5.1630	4.5525	2.5104	2.9090	3.3799	3.2279	3.7536	2.7784	2.0360	2.4897	2.9293	2.6282	3.6337
H3	1.0125	1.6339		5.4458	6.0451	5.9810	5.7497	3.7787	4.0194	4.7280	3.9628	4.0603	3.6467	2.0574	2.4073	2.4496	3.3656	4.1630
C4	4.4591	4.5121	5.4458		1.0907	1.0928	1.0920	3.0672	3.9176	2.6800	1.5284	2.1493	2.1630	3.9261	4.7005	4.1680	2.5683	2.7582
H5	5.0798	5.1927	6.0451	1.0907		1.7615	1.7513	4.0651	4.9641	3.6796	2.1692	2.4583	2.5221	4.7092	5.5886	4.8143	3.5057	3.7327
H6	5.0368	5.1630	5.9810	1.0928	1.7615		1.7657	3.4254	4.0785	3.0059	2.1806	2.5377	3.0786	4.2082	4.8317	4.3379	2.8103	2.5508
H7	4.7390	4.5525	5.7497	1.0920	1.7513	1.7657		2.8400	3.6810	2.1643	2.1890	3.0735	2.5153	4.3392	5.0080	4.8102	2.9009	3.2046
N8	2.9188	2.5104	3.7787	3.0672	4.0651	3.4254	2.8400		1.0146	1.0127	2.4726	3.3948	2.6945	2.4399	2.6695	3.3828	1.4754	2.1388
H9	3.3350	2.9090	4.0194	3.9176	4.9641	4.0785	3.6810	1.0146		1.6223	3.3535	4.1668	3.6611	2.6961	2.4923	3.6647	2.0608	2.3828
H10	3.8174	3.3799	4.7280	2.6800	3.6796	3.0059	2.1643	1.0127	1.6223		2.6328	3.6566	2.9151	3.3389	3.6169	4.1779	2.0677	2.4950
C11	3.0015	3.2279	3.9628	1.5284	2.1692	2.1806	2.1890	2.4726	3.3535	2.6328		1.0929	1.0896	2.5499	3.4780	2.7810	1.5316	2.1367
H12	3.2372	3.7536	4.0603	2.1493	2.4583	2.5377	3.0735	3.3948	4.1668	3.6566	1.0929		1.7488	2.7002	3.6861	2.4807	2.1342	2.4613
H13	2.6814	2.7784	3.6467	2.1630	2.5221	3.0786	2.5153	2.6945	3.6611	2.9151	1.0896	1.7488		2.8031	3.8038	3.1642	2.1486	3.0387
C14	1.4647	2.0360	2.0574	3.9261	4.7092	4.2082	4.3392	2.4399	2.6961	3.3389	2.5499	2.7002	2.8031		1.1018	1.0929	1.5344	2.1275
H15	2.1515	2.4897	2.4073	4.7005	5.5886	4.8317	5.0080	2.6695	2.4923	3.6169	3.4780	3.6861	3.8038	1.1018		1.7584	2.1437	2.4084
H16	2.0918	2.9293	2.4496	4.1680	4.8143	4.3379	4.8102	3.3828	3.6647	4.1779	2.7810	2.4807	3.1642	1.0929	1.7584		2.1503	2.4141
C17	2.4823	2.6282	3.3656	2.5683	3.5057	2.8103	2.9009	1.4754	2.0608	2.0677	1.5316	2.1342	2.1486	1.5344	2.1437	2.1503		1.1007
H18	3.3973	3.6337	4.1630	2.7582	3.7327	2.5508	3.2046	2.1388	2.3828	2.4950	2.1367	2.4613	3.0387	2.1275	2.4084	2.4141	1.1007

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	113.169	N1	C14	H16	108.881
N1	C14	C17	111.704	H2	N1	H3	107.414
H2	N1	C14	109.047	H3	N1	C14	110.992
C4	C11	H12	109.027	C4	C11	H13	110.298
C4	C11	C17	114.138	H5	C4	H6	107.558
H5	C4	H7	106.715	H5	C4	C11	110.726
H6	C4	H7	107.841	H6	C4	C11	111.511
H7	C4	C11	112.245	N8	C17	C11	110.614
N8	C17	C14	108.302	N8	C17	H18	111.424
H9	N8	H10	106.303	H9	N8	C17	110.341
H10	N8	C17	111.040	C11	C17	C14	112.540
C11	C17	H18	107.398	H12	C11	H13	106.496
H12	C11	C17	107.635	H13	C11	C17	108.937
C14	C17	H18	106.523	H15	C14	H16	106.493
H15	C14	C17	107.690	H16	C14	C17	108.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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