CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-268.801175
Energy at 298.15K	-268.815771
Nuclear repulsion energy	262.083803

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3492	3456	1.47
2	A	3490	3454	0.46
3	A	3407	3372	2.16
4	A	3397	3362	8.57
5	A	3050	3019	32.19
6	A	3046	3014	38.13
7	A	3024	2992	4.74
8	A	2981	2951	40.94
9	A	2975	2945	17.18
10	A	2965	2934	24.86
11	A	2857	2827	109.82
12	A	2836	2806	68.22
13	A	1600	1584	31.34
14	A	1585	1569	41.33
15	A	1458	1443	4.39
16	A	1457	1442	6.40
17	A	1448	1434	3.54
18	A	1427	1412	1.56
19	A	1378	1364	1.60
20	A	1375	1361	11.28
21	A	1357	1343	1.02
22	A	1334	1321	11.10
23	A	1294	1281	1.77
24	A	1260	1247	0.50
25	A	1246	1233	2.69
26	A	1223	1210	1.24
27	A	1154	1142	4.16
28	A	1120	1109	5.45
29	A	1082	1071	2.22
30	A	1043	1033	4.54
31	A	1040	1029	2.00
32	A	985	975	0.70
33	A	951	941	20.45
34	A	909	899	28.73
35	A	890	881	43.91
36	A	839	830	121.27
37	A	797	789	17.09
38	A	741	733	1.84
39	A	602	596	15.66
40	A	432	428	5.23
41	A	367	364	3.81
42	A	331	327	34.94
43	A	276	273	30.10
44	A	266	263	20.82
45	A	230	227	10.08
46	A	209	207	2.73
47	A	142	140	5.85
48	A	80	80	1.02

Unscaled Zero Point Vibrational Energy (zpe) 35721.9 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 35354.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.18653	0.07295	0.06330

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.948	-0.621	-0.668
H2	1.797	0.185	-1.284
H3	2.959	-0.771	-0.621
C4	-2.414	-0.323	-0.125
H5	-3.059	-1.148	-0.468
H6	-2.788	0.002	0.863
H7	-2.567	0.510	-0.833
N8	0.034	1.490	-0.328
H9	0.516	2.244	0.171
H10	-0.919	1.828	-0.480
C11	-0.948	-0.764	-0.056
H12	-0.869	-1.670	0.571
H13	-0.579	-1.045	-1.055
C14	1.443	-0.234	0.653
H15	2.048	0.552	1.165
H16	1.450	-1.116	1.320
C17	0.000	0.292	0.536
H18	-0.350	0.519	1.569

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0260	1.0225	4.4067	5.0388	5.0164	4.6581	2.8698	3.3114	3.7759	2.9639	3.2514	2.5913	1.4667	2.1782	2.1083	2.4651	3.4041
H2	1.0260		1.6445	4.3975	5.1011	5.0658	4.3995	2.3923	2.8278	3.2746	3.1534	3.7401	2.6847	2.0134	2.4889	2.9316	2.5595	3.5862
H3	1.0225	1.6445		5.4147	6.0311	5.9852	5.6766	3.7081	3.9605	4.6706	3.9474	4.1083	3.5742	2.0520	2.4019	2.4824	3.3495	4.1724
C4	4.4067	4.3975	5.4147		1.1019	1.1042	1.1037	3.0535	3.9073	2.6439	1.5328	2.1651	2.1813	3.9356	4.7264	4.2009	2.5780	2.8002
H5	5.0388	5.1011	6.0311	1.1019		1.7789	1.7676	4.0678	4.9697	3.6659	2.1845	2.4791	2.5510	4.7279	5.6241	4.8499	3.5269	3.7773
H6	5.0164	5.0658	5.9852	1.1042	1.7789		1.7836	3.4055	4.0530	2.9381	2.1942	2.5617	3.1072	4.2423	4.8764	4.4065	2.8225	2.5909
H7	4.6581	4.3995	5.6766	1.1037	1.7676	1.7836		2.8257	3.6776	2.1401	2.2018	3.0995	2.5341	4.3406	5.0291	4.8389	2.9181	3.2691
N8	2.8698	2.3923	3.7081	3.0535	4.0678	3.4055	2.8257		1.0246	1.0231	2.4735	3.4070	2.7073	2.4324	2.6761	3.3925	1.4775	2.1650
H9	3.3114	2.8278	3.9605	3.9073	4.9697	4.0530	3.6776	1.0246		1.6299	3.3532	4.1713	3.6769	2.6893	2.4896	3.6721	2.0525	2.3834
H10	3.7759	3.2746	4.6706	2.6439	3.6659	2.9381	2.1401	1.0231	1.6299		2.6267	3.6530	2.9499	3.3338	3.6245	4.1857	2.0589	2.4972
C11	2.9639	3.1534	3.9474	1.5328	2.1845	2.1942	2.2018	2.4735	3.3532	2.6267		1.1046	1.1020	2.5491	3.4922	2.7867	1.5374	2.1553
H12	3.2514	3.7401	4.1083	2.1651	2.4791	2.5617	3.0995	3.4070	4.1713	3.6530	1.1046		1.7662	2.7223	3.7141	2.4986	2.1458	2.4616
H13	2.5913	2.6847	3.5742	2.1813	2.5510	3.1072	2.5341	2.7073	3.6769	2.9499	1.1020	1.7662		2.7677	3.7914	3.1240	2.1571	3.0638
C14	1.4667	2.0134	2.0520	3.9356	4.7279	4.2423	4.3406	2.4324	2.6893	3.3338	2.5491	2.7223	2.7677		1.1160	1.1058	1.5393	2.1493
H15	2.1782	2.4889	2.4019	4.7264	5.6241	4.8764	5.0291	2.6761	2.4896	3.6245	3.4922	3.7141	3.7914	1.1160		1.7786	2.1574	2.4316
H16	2.1083	2.9316	2.4824	4.2009	4.8499	4.4065	4.8389	3.3925	3.6721	4.1857	2.7867	2.4986	3.1240	1.1058	1.7786		2.1671	2.4446
C17	2.4651	2.5595	3.3495	2.5780	3.5269	2.8225	2.9181	1.4775	2.0525	2.0589	1.5374	2.1458	2.1571	1.5393	2.1574	2.1671		1.1145
H18	3.4041	3.5862	4.1724	2.8002	3.7773	2.5909	3.2691	2.1650	2.3834	2.4972	2.1553	2.4616	3.0638	2.1493	2.4316	2.4446	1.1145

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	114.317	N1	C14	H16	109.284
N1	C14	C17	110.164	H2	N1	H3	106.796
H2	N1	C14	106.410	H3	N1	C14	109.762
C4	C11	H12	109.277	C4	C11	H13	110.697
C4	C11	C17	114.209	H5	C4	H6	107.490
H5	C4	H7	106.532	H5	C4	C11	110.964
H6	C4	H7	107.766	H6	C4	C11	111.593
H7	C4	C11	112.231	N8	C17	C11	110.237
N8	C17	C14	107.453	N8	C17	H18	112.535
H9	N8	H10	105.492	H9	N8	C17	108.881
H10	N8	C17	109.507	C11	C17	C14	111.894
C11	C17	H18	107.654	H12	C11	H13	106.337
H12	C11	C17	107.487	H13	C11	C17	108.494
C14	C17	H18	107.081	H15	C14	H16	106.362
H15	C14	C17	107.610	H16	C14	C17	108.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.502
2	H	0.234
3	H	0.225
4	C	-0.433
5	H	0.128
6	H	0.121
7	H	0.125
8	N	-0.517
9	H	0.227
10	H	0.230
11	C	-0.160
12	H	0.104
13	H	0.129
14	C	-0.171
15	H	0.074
16	H	0.105
17	C	0.023
18	H	0.059

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.006	1.345	1.076	1.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.806	0.460	0.712
y	0.460	-38.288	-0.342
z	0.712	-0.342	-40.539

Traceless
	x	y	z
x	3.607	0.460	0.712
y	0.460	-0.115	-0.342
z	0.712	-0.342	-3.492

Polar
3z²-r²	-6.984
x²-y²	2.481
xy	0.460
xz	0.712
yz	-0.342

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.507	-0.016	0.099
y	-0.016	8.811	-0.053
z	0.099	-0.053	8.352

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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