CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-268.790344
Energy at 298.15K	-268.805000
Nuclear repulsion energy	261.861068

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3452	3432	0.33
2	A	3451	3431	0.66
3	A	3371	3352	3.93
4	A	3356	3336	11.51
5	A	3046	3028	31.04
6	A	3042	3024	41.70
7	A	3020	3002	4.04
8	A	2977	2960	38.12
9	A	2970	2953	23.39
10	A	2958	2941	31.09
11	A	2846	2829	120.05
12	A	2819	2803	87.13
13	A	1582	1573	26.66
14	A	1564	1555	36.90
15	A	1434	1426	4.26
16	A	1429	1421	7.09
17	A	1421	1413	4.55
18	A	1404	1396	1.72
19	A	1375	1367	1.31
20	A	1366	1358	9.95
21	A	1346	1338	2.28
22	A	1323	1315	11.15
23	A	1286	1278	1.63
24	A	1253	1245	0.25
25	A	1241	1234	2.39
26	A	1215	1208	0.79
27	A	1151	1145	3.52
28	A	1119	1112	5.28
29	A	1084	1077	1.64
30	A	1048	1042	1.70
31	A	1039	1033	3.88
32	A	983	977	0.92
33	A	951	946	22.99
34	A	913	908	32.61
35	A	896	891	37.10
36	A	848	843	112.27
37	A	801	796	14.25
38	A	745	741	1.07
39	A	604	600	15.09
40	A	438	435	5.77
41	A	374	371	6.36
42	A	339	337	39.01
43	A	281	280	24.17
44	A	263	261	22.36
45	A	236	235	9.69
46	A	210	209	4.58
47	A	145	144	7.10
48	A	81	81	1.46

Unscaled Zero Point Vibrational Energy (zpe) 35548.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35341.9 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/cc-pVDZ

A	B	C
0.18628	0.07301	0.06349

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.938	-0.616	-0.681
H2	1.785	0.208	-1.285
H3	2.956	-0.756	-0.645
C4	-2.411	-0.317	-0.137
H5	-3.061	-1.145	-0.484
H6	-2.804	0.025	0.844
H7	-2.548	0.513	-0.863
N8	0.036	1.484	-0.324
H9	0.507	2.248	0.183
H10	-0.925	1.823	-0.471
C11	-0.950	-0.766	-0.038
H12	-0.886	-1.667	0.609
H13	-0.563	-1.072	-1.032
C14	1.448	-0.239	0.648
H15	2.058	0.548	1.169
H16	1.460	-1.130	1.314
C17	0.004	0.289	0.545
H18	-0.340	0.519	1.588

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0332	1.0289	4.3922	5.0300	5.0221	4.6287	2.8554	3.3165	3.7665	2.9623	3.2779	2.5662	1.4659	2.1887	2.1149	2.4620	3.4094
H2	1.0332		1.6467	4.3807	5.0940	5.0617	4.3632	2.3679	2.8195	3.2574	3.1594	3.7734	2.6862	2.0123	2.4918	2.9412	2.5544	3.5864
H3	1.0289	1.6467		5.4087	6.0316	6.0010	5.6525	3.6944	3.9640	4.6632	3.9534	4.1438	3.5548	2.0535	2.4079	2.4937	3.3504	4.1808
C4	4.3922	4.3807	5.4087		1.1087	1.1114	1.1108	3.0435	3.8977	2.6258	1.5311	2.1689	2.1869	3.9382	4.7354	4.2134	2.5815	2.8221
H5	5.0300	5.0940	6.0316	1.1087		1.7887	1.7771	4.0654	4.9686	3.6565	2.1898	2.4887	2.5577	4.7358	5.6392	4.8654	3.5369	3.8034
H6	5.0221	5.0617	6.0010	1.1114	1.7887		1.7939	3.3999	4.0422	2.9138	2.2004	2.5683	3.1215	4.2645	4.9012	4.4431	2.8365	2.6212
H7	4.6287	4.3632	5.6525	1.1108	1.7771	1.7939		2.8120	3.6652	2.1216	2.2063	3.1114	2.5453	4.3372	5.0342	4.8481	2.9232	3.2988
N8	2.8554	2.3679	3.6944	3.0435	4.0654	3.3999	2.8120		1.0313	1.0295	2.4733	3.4133	2.7188	2.4303	2.6824	3.3979	1.4781	2.1746
H9	3.3165	2.8195	3.9640	3.8977	4.9686	4.0422	3.6652	1.0313		1.6306	3.3553	4.1774	3.6939	2.6994	2.5039	3.6878	2.0546	2.3830
H10	3.7665	3.2574	4.6632	2.6258	3.6565	2.9138	2.1216	1.0295	1.6306		2.6248	3.6532	2.9706	3.3365	3.6351	4.1945	2.0609	2.5060
C11	2.9623	3.1594	3.9534	1.5311	2.1898	2.2004	2.2063	2.4733	3.3553	2.6248		1.1115	1.1090	2.5495	3.4979	2.7881	1.5380	2.1612
H12	3.2779	3.7734	4.1438	2.1689	2.4887	2.5683	3.1114	3.4133	4.1774	3.6532	1.1115		1.7753	2.7367	3.7269	2.5086	2.1503	2.4569
H13	2.5662	2.6862	3.5548	2.1869	2.5577	3.1215	2.5453	2.7188	3.6939	2.9706	1.1090	1.7753		2.7496	3.7866	3.0988	2.1591	3.0734
C14	1.4659	2.0123	2.0535	3.9382	4.7358	4.2645	4.3372	2.4303	2.6994	3.3365	2.5495	2.7367	2.7496		1.1237	1.1126	1.5405	2.1572
H15	2.1887	2.4918	2.4079	4.7354	5.6392	4.9012	5.0342	2.6824	2.5039	3.6351	3.4979	3.7269	3.7866	1.1237		1.7870	2.1622	2.4346
H16	2.1149	2.9412	2.4937	4.2134	4.8654	4.4431	4.8481	3.3979	3.6878	4.1945	2.7881	2.5086	3.0988	1.1126	1.7870		2.1738	2.4566
C17	2.4620	2.5544	3.3504	2.5815	3.5369	2.8365	2.9232	1.4781	2.0546	2.0609	1.5380	2.1503	2.1591	1.5405	2.1622	2.1738		1.1219
H18	3.4094	3.5864	4.1808	2.8221	3.8034	2.6212	3.2988	2.1746	2.3830	2.5060	2.1612	2.4569	3.0734	2.1572	2.4346	2.4566	1.1219

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	114.748	N1	C14	H16	109.452
N1	C14	C17	109.926	H2	N1	H3	105.981
H2	N1	C14	105.958	H3	N1	C14	109.549
C4	C11	H12	109.292	C4	C11	H13	110.847
C4	C11	C17	114.520	H5	C4	H6	107.351
H5	C4	H7	106.384	H5	C4	C11	111.096
H6	C4	H7	107.659	H6	C4	C11	111.776
H7	C4	C11	112.280	N8	C17	C11	110.161
N8	C17	C14	107.228	N8	C17	H18	112.812
H9	N8	H10	104.608	H9	N8	C17	108.616
H10	N8	C17	109.243	C11	C17	C14	111.819
C11	C17	H18	107.654	H12	C11	H13	106.169
H12	C11	C17	107.412	H13	C11	C17	108.219
C14	C17	H18	107.188	H15	C14	H16	106.086
H15	C14	C17	107.466	H16	C14	C17	108.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.162
2	H	0.072
3	H	0.070
4	C	-0.062
5	H	0.031
6	H	0.026
7	H	0.032
8	N	-0.136
9	H	0.076
10	H	0.070
11	C	-0.001
12	H	0.014
13	H	0.023
14	C	0.049
15	H	-0.010
16	H	0.017
17	C	-0.094
18	H	-0.016

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

	x	y	z	Total
	0.051	1.405	1.016	1.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.115	0.361	0.540
y	0.361	-38.530	-0.362
z	0.540	-0.362	-41.074

Traceless
	x	y	z
x	3.687	0.361	0.540
y	0.361	0.065	-0.362
z	0.540	-0.362	-3.752

Polar
3z²-r²	-7.504
x²-y²	2.414
xy	0.361
xz	0.540
yz	-0.362

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

	x	y	z
x	10.763	0.016	0.140
y	0.016	8.990	-0.017
z	0.140	-0.017	8.624

<r²> (average value of r²) Å²

<r²>	206.438
(<r²>)^1/2	14.368

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

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