CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-269.104616
Energy at 298.15K	-269.119157
Nuclear repulsion energy	260.438344

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3446	0.75
2	A	3451	3440	0.27
3	A	3377	3367	4.52
4	A	3375	3365	3.28
5	A	3016	3007	46.37
6	A	3006	2997	43.39
7	A	2989	2980	15.10
8	A	2963	2955	51.26
9	A	2955	2946	9.73
10	A	2947	2938	30.25
11	A	2842	2833	126.28
12	A	2823	2815	68.55
13	A	1612	1607	29.30
14	A	1595	1591	35.10
15	A	1474	1470	5.97
16	A	1474	1470	5.52
17	A	1466	1462	3.42
18	A	1450	1446	1.40
19	A	1387	1382	10.89
20	A	1379	1375	0.93
21	A	1371	1367	0.96
22	A	1342	1337	10.49
23	A	1313	1309	2.25
24	A	1272	1268	0.56
25	A	1252	1248	1.52
26	A	1228	1224	1.71
27	A	1158	1155	3.38
28	A	1106	1102	4.55
29	A	1063	1060	0.74
30	A	1037	1034	5.84
31	A	1009	1006	2.36
32	A	976	973	1.13
33	A	933	931	18.99
34	A	883	880	23.93
35	A	877	874	54.00
36	A	823	820	119.19
37	A	786	784	20.86
38	A	742	739	3.28
39	A	597	596	18.05
40	A	432	430	4.81
41	A	366	365	2.70
42	A	323	322	22.48
43	A	259	258	40.33
44	A	251	250	15.01
45	A	224	223	9.43
46	A	209	209	5.41
47	A	137	136	5.25
48	A	85	85	1.06

Unscaled Zero Point Vibrational Energy (zpe) 35544.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 35438.2 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 BLYP/cc-pVTZ

A	B	C
0.18422	0.07157	0.06177

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.992	-0.630	-0.649
H2	1.930	0.166	-1.287
H3	2.981	-0.866	-0.558
C4	-2.438	-0.344	-0.111
H5	-3.067	-1.170	-0.466
H6	-2.800	-0.059	0.887
H7	-2.616	0.502	-0.787
N8	0.022	1.514	-0.334
H9	0.504	2.269	0.159
H10	-0.926	1.852	-0.503
C11	-0.956	-0.763	-0.078
H12	-0.857	-1.677	0.525
H13	-0.609	-1.017	-1.086
C14	1.442	-0.220	0.660
H15	2.035	0.570	1.165
H16	1.445	-1.092	1.329
C17	-0.007	0.296	0.522
H18	-0.361	0.520	1.547

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0221	1.0204	4.4725	5.0915	5.0648	4.7476	2.9290	3.3568	3.8338	3.0064	3.2542	2.6660	1.4774	2.1754	2.1034	2.4950	3.4185
H2	1.0221		1.6436	4.5526	5.2371	5.2107	4.5858	2.5233	2.9234	3.4080	3.2642	3.8004	2.8081	2.0438	2.4881	2.9430	2.6536	3.6621
H3	1.0204	1.6436		5.4627	6.0562	6.0133	5.7665	3.8043	4.0590	4.7599	3.9677	4.0689	3.6314	2.0660	2.4347	2.4435	3.3830	4.1865
C4	4.4725	4.5526	5.4627		1.0971	1.0991	1.0982	3.0912	3.9444	2.6950	1.5405	2.1638	2.1797	3.9585	4.7408	4.2088	2.5926	2.7948
H5	5.0915	5.2371	6.0562	1.0971		1.7714	1.7614	4.0942	4.9969	3.7035	2.1845	2.4753	2.5396	4.7441	5.6322	4.8570	3.5341	3.7728
H6	5.0648	5.2107	6.0133	1.0991	1.7714		1.7760	3.4540	4.1070	3.0162	2.1968	2.5542	3.1004	4.2516	4.8837	4.3912	2.8391	2.5920
H7	4.7476	4.5858	5.7665	1.0982	1.7614	1.7760		2.8615	3.7086	2.1814	2.2044	3.0931	2.5352	4.3690	5.0451	4.8493	2.9266	3.2461
N8	2.9290	2.5233	3.8043	3.0912	4.0942	3.4540	2.8615		1.0224	1.0205	2.4913	3.4191	2.7149	2.4521	2.6823	3.4033	1.4891	2.1622
H9	3.3568	2.9234	4.0590	3.9444	4.9969	4.1070	3.7086	1.0224		1.6306	3.3732	4.1892	3.6859	2.7061	2.4985	3.6804	2.0698	2.3944
H10	3.8338	3.4080	4.7599	2.6950	3.7035	3.0162	2.1814	1.0205	1.6306		2.6493	3.6759	2.9448	3.3549	3.6330	4.2007	2.0777	2.5095
C11	3.0064	3.2642	3.9677	1.5405	2.1845	2.1968	2.2044	2.4913	3.3732	2.6493		1.0993	1.0960	2.5676	3.5028	2.8026	1.5434	2.1546
H12	3.2542	3.8004	4.0689	2.1638	2.4753	2.5542	3.0931	3.4191	4.1892	3.6759	1.0993		1.7582	2.7249	3.7171	2.5072	2.1477	2.4731
H13	2.6660	2.8081	3.6314	2.1797	2.5396	3.1004	2.5352	2.7149	3.6859	2.9448	1.0960	1.7582		2.8090	3.8180	3.1711	2.1614	3.0593
C14	1.4774	2.0438	2.0660	3.9585	4.7441	4.2516	4.3690	2.4521	2.7061	3.3549	2.5676	2.7249	2.8090		1.1092	1.0991	1.5446	2.1423
H15	2.1754	2.4881	2.4347	4.7408	5.6322	4.8837	5.0451	2.6823	2.4985	3.6330	3.5028	3.7171	3.8180	1.1092		1.7705	2.1585	2.4272
H16	2.1034	2.9430	2.4435	4.2088	4.8570	4.3912	4.8493	3.4033	3.6804	4.2007	2.8026	2.5072	3.1711	1.0991	1.7705		2.1647	2.4310
C17	2.4950	2.6536	3.3830	2.5926	3.5341	2.8391	2.9266	1.4891	2.0698	2.0777	1.5434	2.1477	2.1614	1.5446	2.1585	2.1647		1.1080
H18	3.4185	3.6621	4.1865	2.7948	3.7728	2.5920	3.2461	2.1622	2.3944	2.5095	2.1546	2.4731	3.0593	2.1423	2.4272	2.4310	1.1080

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	113.735	N1	C14	H16	108.557
N1	C14	C17	111.281	H2	N1	H3	107.164
H2	N1	C14	108.330	H3	N1	C14	110.263
C4	C11	H12	108.960	C4	C11	H13	110.392
C4	C11	C17	114.430	H5	C4	H6	107.523
H5	C4	H7	106.701	H5	C4	C11	110.712
H6	C4	H7	107.853	H6	C4	C11	111.571
H7	C4	C11	112.234	N8	C17	C11	110.467
N8	C17	C14	107.840	N8	C17	H18	111.883
H9	N8	H10	105.909	H9	N8	C17	109.594
H10	N8	C17	110.370	C11	C17	C14	112.501
C11	C17	H18	107.570	H12	C11	H13	106.425
H12	C11	C17	107.531	H13	C11	C17	108.765
C14	C17	H18	106.565	H15	C14	H16	106.591
H15	C14	C17	107.720	H16	C14	C17	108.760

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.300
2	H	0.120
3	H	0.112
4	C	-0.298
5	H	0.092
6	H	0.079
7	H	0.078
8	N	-0.313
9	H	0.114
10	H	0.114
11	C	-0.094
12	H	0.064
13	H	0.075
14	C	-0.069
15	H	0.047
16	H	0.069
17	C	0.051
18	H	0.057

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

	x	y	z	Total
	0.099	1.188	1.196	1.688
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.030	0.226	0.868
y	0.226	-39.600	-0.369
z	0.868	-0.369	-41.870

Traceless
	x	y	z
x	3.705	0.226	0.868
y	0.226	-0.150	-0.369
z	0.868	-0.369	-3.555

Polar
3z²-r²	-7.110
x²-y²	2.569
xy	0.226
xz	0.868
yz	-0.369

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>	210.768
(<r²>)^1/2	14.518

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

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

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