CCCBDB calculation results Page

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

Energy calculated at SVWN/TZVP

	hartrees
Energy at 0K	-267.807843
Energy at 298.15K	-267.822639
HF Energy	-267.807843
Nuclear repulsion energy	266.482858

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 SVWN/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3484	11.41
2	A	3515	3475	8.00
3	A	3429	3390	0.92
4	A	3388	3349	18.20
5	A	3049	3014	18.11
6	A	3034	2999	31.47
7	A	3010	2976	1.72
8	A	2974	2940	37.52
9	A	2972	2938	10.39
10	A	2955	2921	20.17
11	A	2853	2820	108.40
12	A	2830	2798	77.90
13	A	1573	1554	58.44
14	A	1551	1534	71.41
15	A	1438	1422	10.01
16	A	1437	1421	13.30
17	A	1422	1406	9.03
18	A	1406	1389	4.23
19	A	1378	1362	1.85
20	A	1363	1347	6.01
21	A	1346	1331	8.58
22	A	1327	1312	11.34
23	A	1287	1272	3.87
24	A	1253	1238	0.71
25	A	1229	1215	4.09
26	A	1214	1200	2.24
27	A	1152	1139	4.27
28	A	1140	1127	4.76
29	A	1093	1080	10.15
30	A	1070	1057	1.16
31	A	1032	1020	6.20
32	A	992	981	8.22
33	A	958	947	7.77
34	A	914	904	8.05
35	A	852	842	26.77
36	A	814	804	101.52
37	A	775	766	109.21
38	A	744	736	24.82
39	A	617	610	22.71
40	A	451	446	10.24
41	A	378	373	4.43
42	A	361	356	59.92
43	A	300	297	25.26
44	A	291	288	12.38
45	A	246	243	11.02
46	A	212	210	1.47
47	A	148	146	6.61
48	A	99	98	0.54

Unscaled Zero Point Vibrational Energy (zpe) 35696.5 cm^-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 35286.0 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 SVWN/TZVP

A	B	C
0.19326	0.07607	0.06663

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

Geometric Data calculated at SVWN/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.870	-0.632	-0.665
H2	1.812	0.160	-1.313
H3	2.845	-0.940	-0.626
C4	-2.360	-0.327	-0.141
H5	-2.990	-1.142	-0.520
H6	-2.758	-0.013	0.837
H7	-2.455	0.510	-0.847
N8	0.020	1.469	-0.342
H9	0.603	2.205	0.070
H10	-0.919	1.861	-0.439
C11	-0.908	-0.771	-0.015
H12	-0.851	-1.639	0.659
H13	-0.509	-1.071	-0.994
C14	1.417	-0.195	0.652
H15	2.039	0.612	1.092
H16	1.434	-1.054	1.339
C17	-0.003	0.307	0.543
H18	-0.360	0.565	1.562

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0252	1.0226	4.2738	4.8887	4.9051	4.4770	2.8181	3.1932	3.7484	2.8568	3.1895	2.4411	1.4594	2.1598	2.0932	2.4191	3.3713
H2	1.0252		1.6576	4.3609	5.0378	5.0534	4.3062	2.4221	2.7493	3.3345	3.1544	3.7707	2.6457	2.0352	2.4581	2.9407	2.6005	3.6259
H3	1.0226	1.6576		5.2635	5.8390	5.8644	5.4987	3.7228	3.9241	4.6955	3.8062	3.9752	3.3761	2.0554	2.4515	2.4212	3.3216	4.1619
C4	4.2738	4.3609	5.2635		1.0978	1.1011	1.0991	2.9886	3.9029	2.6364	1.5237	2.1540	2.1703	3.8622	4.6641	4.1373	2.5350	2.7740
H5	4.8887	5.0378	5.8390	1.0978		1.7803	1.7678	3.9888	4.9455	3.6487	2.1735	2.4915	2.5270	4.6575	5.5644	4.7993	3.4858	3.7633
H6	4.9051	5.0534	5.8644	1.1011	1.7803		1.7893	3.3624	4.0990	2.9190	2.1732	2.5125	3.0872	4.1836	4.8442	4.3488	2.7890	2.5711
H7	4.4770	4.3062	5.4987	1.0991	1.7678	1.7893		2.7016	3.6140	2.0850	2.1737	3.0756	2.5116	4.2115	4.8951	4.7275	2.8256	3.1927
N8	2.8181	2.4221	3.7228	2.9886	3.9888	3.3624	2.7016		1.0253	1.0229	2.4469	3.3800	2.6746	2.3892	2.6204	3.3453	1.4610	2.1419
H9	3.1932	2.7493	3.9241	3.9029	4.9455	4.0990	3.6140	1.0253		1.6418	3.3388	4.1521	3.6189	2.5999	2.3754	3.5945	2.0474	2.4167
H10	3.7484	3.3345	4.6955	2.6364	3.6487	2.9190	2.0850	1.0229	1.6418		2.6661	3.6693	3.0118	3.2981	3.5576	4.1472	2.0541	2.4489
C11	2.8568	3.1544	3.8062	1.5237	2.1735	2.1732	2.1737	2.4469	3.3388	2.6661		1.1007	1.0986	2.4872	3.4389	2.7205	1.5147	2.1386
H12	3.1895	3.7707	3.9752	2.1540	2.4915	2.5125	3.0756	3.3800	4.1521	3.6693	1.1007		1.7811	2.6898	3.6894	2.4556	2.1267	2.4325
H13	2.4411	2.6457	3.3761	2.1703	2.5270	3.0872	2.5116	2.6746	3.6189	3.0118	1.0986	1.7811		2.6804	3.6977	3.0358	2.1253	3.0379
C14	1.4594	2.0352	2.0554	3.8622	4.6575	4.1836	4.2115	2.3892	2.5999	3.2981	2.4872	2.6898	2.6804		1.1097	1.1002	1.5106	2.1366
H15	2.1598	2.4581	2.4515	4.6641	5.5644	4.8442	4.8951	2.6204	2.3754	3.5576	3.4389	3.6894	3.6977	1.1097		1.7896	2.1363	2.4448
H16	2.0932	2.9407	2.4212	4.1373	4.7993	4.3488	4.7275	3.3453	3.5945	4.1472	2.7205	2.4556	3.0358	1.1002	1.7896		2.1336	2.4271
C17	2.4191	2.6005	3.3216	2.5350	3.4858	2.7890	2.8256	1.4610	2.0474	2.0541	1.5147	2.1267	2.1253	1.5106	2.1363	2.1336		1.1096
H18	3.3713	3.6259	4.1619	2.7740	3.7633	2.5711	3.1927	2.1419	2.4167	2.4489	2.1386	2.4325	3.0379	2.1366	2.4448	2.4271	1.1096

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	113.732	N1	C14	H16	108.920
N1	C14	C17	109.068	H2	N1	H3	108.078
H2	N1	C14	108.732	H3	N1	C14	110.575
C4	C11	H12	109.260	C4	C11	H13	110.664
C4	C11	C17	113.084	H5	C4	H6	108.116
H5	C4	H7	107.156	H5	C4	C11	110.968
H6	C4	H7	108.826	H6	C4	C11	110.746
H7	C4	C11	110.906	N8	C17	C11	110.615
N8	C17	C14	107.019	N8	C17	H18	112.144
H9	N8	H10	106.562	H9	N8	C17	109.620
H10	N8	C17	110.336	C11	C17	C14	110.599
C11	C17	H18	108.164	H12	C11	H13	108.158
H12	C11	C17	107.752	H13	C11	C17	107.766
C14	C17	H18	108.288	H15	C14	H16	108.150
H15	C14	C17	108.265	H16	C14	C17	108.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.435
2	H	0.240
3	H	0.217
4	C	-0.521
5	H	0.183
6	H	0.162
7	H	0.156
8	N	-0.499
9	H	0.231
10	H	0.232
11	C	-0.290
12	H	0.158
13	H	0.185
14	C	-0.277
15	H	0.154
16	H	0.165
17	C	-0.254
18	H	0.193

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

	x	y	z	Total
	-0.055	1.364	1.114	1.761
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.719	0.450	0.821
y	0.450	-39.278	-0.633
z	0.821	-0.633	-41.865

Traceless
	x	y	z
x	3.853	0.450	0.821
y	0.450	0.014	-0.633
z	0.821	-0.633	-3.867

Polar
3z²-r²	-7.733
x²-y²	2.559
xy	0.450
xz	0.821
yz	-0.633

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

	x	y	z
x	11.406	0.073	0.080
y	0.073	9.770	0.044
z	0.080	0.044	9.633

<r²> (average value of r²) Å²

<r²>	199.363
(<r²>)^1/2	14.120

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

using model chemistry: SVWN/TZVP

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: SVWN/TZVP

States and conformations

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