CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-268.994665
Energy at 298.15K	-269.009267
Nuclear repulsion energy	259.986986

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3413	0.43
2	A	3406	3411	0.72
3	A	3332	3337	5.86
4	A	3328	3333	10.42
5	A	3019	3023	45.94
6	A	3010	3014	41.82
7	A	2991	2996	13.81
8	A	2955	2960	57.47
9	A	2948	2953	9.28
10	A	2940	2944	33.48
11	A	2822	2827	129.11
12	A	2798	2802	90.02
13	A	1594	1597	22.21
14	A	1574	1577	29.78
15	A	1443	1446	4.08
16	A	1439	1442	4.49
17	A	1432	1434	3.41
18	A	1416	1418	0.97
19	A	1375	1378	9.83
20	A	1372	1374	4.50
21	A	1358	1360	0.43
22	A	1328	1331	12.69
23	A	1297	1299	3.59
24	A	1259	1261	0.32
25	A	1246	1248	1.77
26	A	1221	1223	0.74
27	A	1154	1156	3.13
28	A	1107	1109	4.95
29	A	1068	1070	0.83
30	A	1041	1043	3.83
31	A	1023	1024	1.87
32	A	978	980	0.48
33	A	942	944	21.55
34	A	899	900	55.66
35	A	893	894	22.89
36	A	841	843	101.86
37	A	793	794	13.04
38	A	745	746	1.94
39	A	598	599	15.45
40	A	434	435	4.99
41	A	373	373	5.33
42	A	332	332	30.99
43	A	274	275	24.31
44	A	259	260	26.19
45	A	233	233	8.11
46	A	211	211	5.68
47	A	142	142	6.22
48	A	80	80	1.36

Unscaled Zero Point Vibrational Energy (zpe) 35364.0 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 35420.6 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-pVDZ

A	B	C
0.18348	0.07172	0.06214

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.966	-0.634	-0.669
H2	1.862	0.184	-1.291
H3	2.980	-0.810	-0.604
C4	-2.435	-0.331	-0.126
H5	-3.077	-1.165	-0.477
H6	-2.820	-0.010	0.866
H7	-2.592	0.509	-0.836
N8	0.033	1.503	-0.338
H9	0.513	2.265	0.169
H10	-0.927	1.852	-0.477
C11	-0.958	-0.767	-0.052
H12	-0.880	-1.675	0.585
H13	-0.586	-1.058	-1.055
C14	1.453	-0.227	0.656
H15	2.060	0.569	1.165
H16	1.466	-1.108	1.334
C17	-0.000	0.297	0.537
H18	-0.349	0.530	1.577

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0331	1.0307	4.4455	5.0750	5.0654	4.7020	2.9012	3.3491	3.8194	2.9917	3.2797	2.6158	1.4779	2.1957	2.1183	2.4880	3.4297
H2	1.0331		1.6463	4.4820	5.1841	5.1590	4.4883	2.4488	2.8778	3.3501	3.2235	3.8067	2.7547	2.0317	2.4947	2.9527	2.6124	3.6384
H3	1.0307	1.6463		5.4573	6.0687	6.0368	5.7301	3.7561	4.0171	4.7292	3.9765	4.1302	3.6027	2.0634	2.4246	2.4771	3.3779	4.1997
C4	4.4455	4.4820	5.4573		1.1092	1.1116	1.1108	3.0820	3.9388	2.6760	1.5423	2.1751	2.1932	3.9679	4.7633	4.2379	2.6007	2.8273
H5	5.0750	5.1841	6.0687	1.1092		1.7898	1.7794	4.0996	5.0063	3.7041	2.1978	2.4933	2.5595	4.7633	5.6654	4.8916	3.5542	3.8122
H6	5.0654	5.1590	6.0368	1.1116	1.7898		1.7943	3.4464	4.0951	2.9756	2.2100	2.5720	3.1270	4.2843	4.9240	4.4497	2.8556	2.6273
H7	4.7020	4.4883	5.7301	1.1108	1.7794	1.7943		2.8500	3.7050	2.1682	2.2163	3.1174	2.5542	4.3736	5.0644	4.8776	2.9402	3.2941
N8	2.9012	2.4488	3.7561	3.0820	4.0996	3.4464	2.8500		1.0327	1.0305	2.4932	3.4325	2.7301	2.4492	2.6912	3.4159	1.4901	2.1815
H9	3.3491	2.8778	4.0171	3.9388	5.0063	4.0951	3.7050	1.0327		1.6311	3.3766	4.1988	3.7066	2.7074	2.5026	3.6935	2.0663	2.3950
H10	3.8194	3.3501	4.7292	2.6760	3.7041	2.9756	2.1682	1.0305	1.6311		2.6530	3.6830	2.9854	3.3572	3.6423	4.2152	2.0745	2.5100
C11	2.9917	3.2235	3.9765	1.5423	2.1978	2.2100	2.2163	2.4932	3.3766	2.6530		1.1116	1.1081	2.5703	3.5180	2.8132	1.5480	2.1693
H12	3.2797	3.8067	4.1302	2.1751	2.4933	2.5720	3.1174	3.4325	4.1988	3.6830	1.1116		1.7763	2.7468	3.7438	2.5273	2.1597	2.4751
H13	2.6158	2.7547	3.6027	2.1932	2.5595	3.1270	2.5542	2.7301	3.7066	2.9854	1.1081	1.7763		2.7882	3.8179	3.1496	2.1706	3.0824
C14	1.4779	2.0317	2.0634	3.9679	4.7633	4.2843	4.3736	2.4492	2.7074	3.3572	2.5703	2.7468	2.7882		1.1232	1.1119	1.5499	2.1613
H15	2.1957	2.4947	2.4246	4.7633	5.6654	4.9240	5.0644	2.6912	2.5026	3.6423	3.5180	3.7438	3.8179	1.1232		1.7872	2.1714	2.4449
H16	2.1183	2.9527	2.4771	4.2379	4.8916	4.4497	4.8776	3.4159	3.6935	4.2152	2.8132	2.5273	3.1496	1.1119	1.7872		2.1820	2.4574
C17	2.4880	2.6124	3.3779	2.6007	3.5542	2.8556	2.9402	1.4901	2.0663	2.0745	1.5480	2.1597	2.1706	1.5499	2.1714	2.1820		1.1214
H18	3.4297	3.6384	4.1997	2.8273	3.8122	2.6273	3.2941	2.1815	2.3950	2.5100	2.1693	2.4751	3.0824	2.1613	2.4449	2.4574	1.1214

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	114.470	N1	C14	H16	108.933
N1	C14	C17	110.494	H2	N1	H3	105.827
H2	N1	C14	106.677	H3	N1	C14	109.390
C4	C11	H12	109.012	C4	C11	H13	110.615
C4	C11	C17	114.611	H5	C4	H6	107.397
H5	C4	H7	106.547	H5	C4	C11	110.914
H6	C4	H7	107.679	H6	C4	C11	111.737
H7	C4	C11	112.287	N8	C17	C11	110.283
N8	C17	C14	107.333	N8	C17	H18	112.538
H9	N8	H10	104.481	H9	N8	C17	108.622
H10	N8	C17	109.424	C11	C17	C14	112.136
C11	C17	H18	107.643	H12	C11	H13	106.306
H12	C11	C17	107.452	H13	C11	C17	108.477
C14	C17	H18	106.923	H15	C14	H16	106.177
H15	C14	C17	107.569	H16	C14	C17	109.006

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.132
2	H	0.058
3	H	0.054
4	C	0.010
5	H	0.002
6	H	-0.001
7	H	0.006
8	N	-0.114
9	H	0.059
10	H	0.054
11	C	0.059
12	H	-0.016
13	H	-0.006
14	C	0.096
15	H	-0.039
16	H	-0.011
17	C	-0.033
18	H	-0.048

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

	x	y	z	Total
	0.110	1.341	1.015	1.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.395	0.248	0.528
y	0.248	-38.845	-0.328
z	0.528	-0.328	-41.349

Traceless
	x	y	z
x	3.702	0.248	0.528
y	0.248	0.027	-0.328
z	0.528	-0.328	-3.729

Polar
3z²-r²	-7.458
x²-y²	2.450
xy	0.248
xz	0.528
yz	-0.328

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

	x	y	z
x	10.850	0.001	0.147
y	0.001	9.080	-0.029
z	0.147	-0.029	8.650

<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: BLYP/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: BLYP/cc-pVDZ

States and conformations

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