CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-267.386642
Energy at 298.15K	-267.401803
Nuclear repulsion energy	262.794320

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 HF/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3475	6.49
2	A	3815	3474	1.61
3	A	3732	3398	2.04
4	A	3730	3397	0.13
5	A	3249	2959	59.48
6	A	3227	2939	64.93
7	A	3211	2924	28.90
8	A	3199	2913	55.46
9	A	3178	2894	9.89
10	A	3157	2875	45.79
11	A	3100	2823	145.37
12	A	3081	2806	43.36
13	A	1781	1622	46.18
14	A	1767	1609	44.09
15	A	1620	1476	4.87
16	A	1603	1460	6.68
17	A	1598	1455	4.11
18	A	1584	1442	0.91
19	A	1560	1421	0.52
20	A	1546	1408	11.29
21	A	1520	1384	3.42
22	A	1501	1367	16.77
23	A	1450	1321	3.70
24	A	1402	1276	2.13
25	A	1389	1265	2.59
26	A	1355	1234	2.19
27	A	1285	1171	5.59
28	A	1241	1130	9.46
29	A	1177	1071	4.11
30	A	1152	1049	7.22
31	A	1130	1029	3.98
32	A	1081	984	3.95
33	A	1049	956	31.56
34	A	980	892	13.53
35	A	971	884	73.91
36	A	913	831	127.87
37	A	867	789	21.58
38	A	817	744	0.21
39	A	663	604	18.21
40	A	470	428	4.62
41	A	408	371	2.74
42	A	351	320	20.37
43	A	283	258	25.54
44	A	283	257	41.98
45	A	251	229	7.61
46	A	234	213	2.18
47	A	149	136	2.56
48	A	86	78	0.82

Unscaled Zero Point Vibrational Energy (zpe) 39007.4 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 35520.1 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 HF/aug-cc-pVDZ

A	B	C
0.18753	0.07268	0.06238

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.993	-0.638	-0.613
H2	1.959	0.111	-1.279
H3	2.952	-0.906	-0.503
C4	-2.424	-0.359	-0.084
H5	-3.040	-1.184	-0.444
H6	-2.757	-0.114	0.927
H7	-2.637	0.499	-0.725
N8	0.015	1.511	-0.336
H9	0.511	2.250	0.126
H10	-0.908	1.853	-0.516
C11	-0.945	-0.747	-0.107
H12	-0.817	-1.670	0.462
H13	-0.631	-0.962	-1.126
C14	1.423	-0.206	0.653
H15	2.012	0.585	1.137
H16	1.417	-1.055	1.338
C17	-0.010	0.305	0.495
H18	-0.370	0.529	1.508

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0026	1.0017	4.4574	5.0649	5.0205	4.7687	2.9335	3.3287	3.8253	2.9828	3.1808	2.6931	1.4545	2.1351	2.0770	2.4759	3.3833
H2	1.0026		1.6191	4.5672	5.2305	5.2110	4.6453	2.5743	2.9402	3.4408	3.2467	3.7297	2.8075	2.0304	2.4627	2.9161	2.6575	3.6564
H3	1.0017	1.6191		5.4199	5.9982	5.9378	5.7668	3.8066	4.0381	4.7446	3.9197	3.9648	3.6371	2.0404	2.4067	2.4015	3.3518	4.1398
C4	4.4574	4.5672	5.4199		1.0906	1.0925	1.0915	3.0835	3.9328	2.7163	1.5299	2.1454	2.1600	3.9202	4.6972	4.1547	2.5697	2.7464
H5	5.0649	5.2305	5.9982	1.0906		1.7625	1.7528	4.0748	4.9726	3.7113	2.1665	2.4493	2.5132	4.6985	5.5813	4.8013	3.5038	3.7246
H6	5.0205	5.2110	5.9378	1.0925	1.7625		1.7663	3.4521	4.1121	3.0608	2.1804	2.5303	3.0749	4.1896	4.8244	4.2981	2.8116	2.5389
H7	4.7687	4.6453	5.7668	1.0915	1.7528	1.7663		2.8652	3.7019	2.2064	2.1908	3.0705	2.5137	4.3452	5.0091	4.8068	2.9028	3.1824
N8	2.9335	2.5743	3.8066	3.0835	4.0748	3.4521	2.8652		1.0032	1.0010	2.4643	3.3837	2.6752	2.4309	2.6488	3.3695	1.4644	2.1247
H9	3.3287	2.9402	4.0381	3.9328	4.9726	4.1121	3.7019	1.0032		1.6076	3.3403	4.1529	3.6319	2.6723	2.4590	3.6351	2.0469	2.3768
H10	3.8253	3.4408	4.7446	2.7163	3.7113	3.0608	2.2064	1.0010	1.6076		2.6331	3.6583	2.8943	3.3231	3.5875	4.1598	2.0554	2.4779
C11	2.9828	3.2467	3.9197	1.5299	2.1665	2.1804	2.1908	2.4643	3.3403	2.6331		1.0919	1.0881	2.5448	3.4734	2.7854	1.5307	2.1371
H12	3.1808	3.7297	3.9648	2.1454	2.4493	2.5303	3.0705	3.3837	4.1529	3.6583	1.0919		1.7492	2.6828	3.6805	2.4768	2.1343	2.4762
H13	2.6931	2.8075	3.6371	2.1600	2.5132	3.0749	2.5137	2.6752	3.6319	2.8943	1.0881	1.7492		2.8209	3.8082	3.2054	2.1493	3.0385
C14	1.4545	2.0304	2.0404	3.9202	4.6985	4.1896	4.3452	2.4309	2.6723	3.3231	2.5448	2.6828	2.8209		1.0986	1.0909	1.5299	2.1182
H15	2.1351	2.4627	2.4067	4.6972	5.5813	4.8244	5.0091	2.6488	2.4590	3.5875	3.4734	3.6805	3.8082	1.0986		1.7566	2.1403	2.4119
H16	2.0770	2.9161	2.4015	4.1547	4.8013	4.2981	4.8068	3.3695	3.6351	4.1598	2.7854	2.4768	3.2054	1.0909	1.7566		2.1445	2.3944
C17	2.4759	2.6575	3.3518	2.5697	3.5038	2.8116	2.9028	1.4644	2.0469	2.0554	1.5307	2.1343	2.1493	1.5299	2.1403	2.1445		1.0985
H18	3.3833	3.6564	4.1398	2.7464	3.7246	2.5389	3.1824	2.1247	2.3768	2.4779	2.1371	2.4762	3.0385	2.1182	2.4119	2.3944	1.0985

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	112.758	N1	C14	H16	108.520
N1	C14	C17	112.087	H2	N1	H3	107.770
H2	N1	C14	110.083	H3	N1	C14	110.995
C4	C11	H12	108.676	C4	C11	H13	110.040
C4	C11	C17	114.197	H5	C4	H6	107.675
H5	C4	H7	106.884	H5	C4	C11	110.407
H6	C4	H7	107.952	H6	C4	C11	111.401
H7	C4	C11	112.300	N8	C17	C11	110.706
N8	C17	C14	108.530	N8	C17	H18	111.190
H9	N8	H10	106.663	H9	N8	C17	110.708
H10	N8	C17	111.575	C11	C17	C14	112.502
C11	C17	H18	107.617	H12	C11	H13	106.721
H12	C11	C17	107.766	H13	C11	C17	109.151
C14	C17	H18	106.230	H15	C14	H16	106.701
H15	C14	C17	107.907	H16	C14	C17	108.662

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.306
2	H	0.045
3	H	-0.098
4	C	0.483
5	H	-0.071
6	H	-0.081
7	H	-0.113
8	N	-0.285
9	H	-0.053
10	H	-0.059
11	C	0.464
12	H	-0.119
13	H	-0.102
14	C	1.089
15	H	-0.115
16	H	-0.193
17	C	-0.298
18	H	-0.190

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

	x	y	z	Total
	0.113	1.194	1.362	1.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.535	0.289	1.105
y	0.289	-39.433	-0.376
z	1.105	-0.376	-41.472

Traceless
	x	y	z
x	3.917	0.289	1.105
y	0.289	-0.429	-0.376
z	1.105	-0.376	-3.488

Polar
3z²-r²	-6.976
x²-y²	2.897
xy	0.289
xz	1.105
yz	-0.376

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	208.071
(<r²>)^1/2	14.425

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

using model chemistry: HF/aug-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: HF/aug-cc-pVDZ

States and conformations

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