CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-267.737163
Energy at 298.15K	-267.751823
Nuclear repulsion energy	265.621349

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3478	12.25
2	A	3506	3467	7.91
3	A	3418	3379	0.92
4	A	3386	3348	17.00
5	A	3061	3026	18.64
6	A	3045	3010	32.48
7	A	3022	2988	2.64
8	A	2985	2952	36.39
9	A	2981	2948	8.10
10	A	2959	2926	23.01
11	A	2866	2833	118.22
12	A	2847	2815	61.52
13	A	1550	1532	49.27
14	A	1529	1511	59.51
15	A	1415	1399	7.79
16	A	1408	1393	13.13
17	A	1399	1383	7.80
18	A	1384	1368	3.70
19	A	1370	1355	0.65
20	A	1345	1329	6.90
21	A	1324	1309	7.18
22	A	1307	1292	10.54
23	A	1265	1250	2.97
24	A	1231	1217	0.44
25	A	1217	1203	4.65
26	A	1200	1186	1.39
27	A	1143	1130	4.88
28	A	1130	1117	1.56
29	A	1086	1073	12.74
30	A	1070	1058	0.78
31	A	1019	1008	6.25
32	A	984	973	7.33
33	A	947	936	5.08
34	A	913	902	10.59
35	A	844	835	24.96
36	A	806	797	71.86
37	A	773	764	108.97
38	A	732	724	10.75
39	A	610	603	19.52
40	A	443	438	6.66
41	A	370	366	2.96
42	A	343	339	39.45
43	A	286	283	29.60
44	A	276	273	19.48
45	A	242	239	10.63
46	A	208	205	1.75
47	A	141	140	5.24
48	A	88	87	0.63

Unscaled Zero Point Vibrational Energy (zpe) 35494.6 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 35093.5 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 LSDA/aug-cc-pVDZ

A	B	C
0.19284	0.07549	0.06607

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.910	-0.555	-0.686
H2	1.699	0.250	-1.293
H3	2.918	-0.729	-0.705
C4	-2.357	-0.300	-0.146
H5	-3.029	-1.108	-0.489
H6	-2.736	0.060	0.832
H7	-2.467	0.527	-0.877
N8	0.009	1.449	-0.285
H9	0.485	2.230	0.180
H10	-0.946	1.756	-0.501
C11	-0.926	-0.775	-0.041
H12	-0.872	-1.678	0.601
H13	-0.526	-1.068	-1.032
C14	1.431	-0.244	0.640
H15	2.035	0.530	1.178
H16	1.446	-1.157	1.273
C17	0.004	0.262	0.552
H18	-0.342	0.474	1.596

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0302	1.0228	4.3078	4.9739	4.9264	4.5129	2.7916	3.2463	3.6783	2.9168	3.2638	2.5134	1.4435	2.1605	2.1007	2.4154	3.3672
H2	1.0302		1.6698	4.2502	4.9847	4.9219	4.1961	2.3047	2.7507	3.1450	3.0838	3.7298	2.5994	2.0131	2.5094	2.9369	2.5060	3.5445
H3	1.0228	1.6698		5.3209	5.9631	5.9120	5.5320	3.6580	3.9312	4.5978	3.9011	4.1188	3.4760	2.0623	2.4306	2.5019	3.3245	4.1673
C4	4.3078	4.2502	5.3209		1.1060	1.1095	1.1094	2.9451	3.8184	2.5183	1.5107	2.1593	2.1736	3.8683	4.6612	4.1479	2.5246	2.7732
H5	4.9739	4.9847	5.9631	1.1060		1.7877	1.7720	3.9764	4.8929	3.5415	2.1761	2.4838	2.5616	4.6812	5.5777	4.8098	3.4872	3.7512
H6	4.9264	4.9219	5.9120	1.1095	1.7877		1.7923	3.2733	3.9383	2.8031	2.1762	2.5600	3.1035	4.1826	4.8069	4.3779	2.7616	2.5468
H7	4.5129	4.1961	5.5320	1.1094	1.7720	1.7923		2.7077	3.5682	1.9915	2.1839	3.0975	2.5173	4.2534	4.9490	4.7718	2.8669	3.2610
N8	2.7916	2.3047	3.6580	2.9451	3.9764	3.2733	2.7077		1.0260	1.0254	2.4252	3.3679	2.6799	2.3973	2.6628	3.3593	1.4532	2.1476
H9	3.2463	2.7507	3.9312	3.8184	4.8929	3.9383	3.5682	1.0260		1.6537	3.3272	4.1586	3.6565	2.6888	2.5074	3.6863	2.0602	2.4023
H10	3.6783	3.1450	4.5978	2.5183	3.5415	2.8031	1.9915	1.0254	1.6537		2.5723	3.6072	2.9041	3.3090	3.6336	4.1651	2.0596	2.5300
C11	2.9168	3.0838	3.9011	1.5107	2.1761	2.1762	2.1839	2.4252	3.3272	2.5723		1.1093	1.1081	2.5100	3.4580	2.7382	1.5138	2.1402
H12	3.2638	3.7298	4.1188	2.1593	2.4838	2.5600	3.0975	3.3679	4.1586	3.6072	1.1093		1.7764	2.7127	3.6960	2.4686	2.1291	2.4302
H13	2.5134	2.5994	3.4760	2.1736	2.5616	3.1035	2.5173	2.6799	3.6565	2.9041	1.1081	1.7764		2.7023	3.7413	3.0343	2.1352	3.0525
C14	1.4435	2.0131	2.0623	3.8683	4.6812	4.1826	4.2534	2.3973	2.6888	3.3090	2.5100	2.7127	2.7023		1.1202	1.1104	1.5168	2.1388
H15	2.1605	2.5094	2.4306	4.6612	5.5777	4.8069	4.9490	2.6628	2.5074	3.6336	3.4580	3.6960	3.7413	1.1202		1.7897	2.1423	2.4144
H16	2.1007	2.9369	2.5019	4.1479	4.8098	4.3779	4.7718	3.3593	3.6863	4.1651	2.7382	2.4686	3.0343	1.1104	1.7897		2.1474	2.4419
C17	2.4154	2.5060	3.3245	2.5246	3.4872	2.7616	2.8669	1.4532	2.0602	2.0596	1.5138	2.1291	2.1352	1.5168	2.1423	2.1474		1.1197
H18	3.3672	3.5445	4.1673	2.7732	3.7512	2.5468	3.2610	2.1476	2.4023	2.5300	2.1402	2.4302	3.0525	2.1388	2.4144	2.4419	1.1197

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	114.265	N1	C14	H16	109.993
N1	C14	C17	109.337	H2	N1	H3	108.853
H2	N1	C14	107.773	H3	N1	C14	112.358
C4	C11	H12	110.065	C4	C11	H13	111.262
C4	C11	C17	113.174	H5	C4	H6	107.589
H5	C4	H7	106.230	H5	C4	C11	111.590
H6	C4	H7	107.753	H6	C4	C11	111.389
H7	C4	C11	112.017	N8	C17	C11	109.634
N8	C17	C14	107.621	N8	C17	H18	112.527
H9	N8	H10	107.443	H9	N8	C17	111.229
H10	N8	C17	111.220	C11	C17	C14	111.836
C11	C17	H18	107.781	H12	C11	H13	106.472
H12	C11	C17	107.521	H13	C11	C17	108.054
C14	C17	H18	107.475	H15	C14	H16	106.705
H15	C14	C17	107.713	H16	C14	C17	108.660

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.010
2	H	0.045
3	H	-0.125
4	C	0.635
5	H	-0.212
6	H	-0.210
7	H	-0.219
8	N	0.043
9	H	-0.020
10	H	-0.094
11	C	0.923
12	H	-0.377
13	H	-0.384
14	C	1.076
15	H	-0.334
16	H	-0.361
17	C	0.129
18	H	-0.503

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

	x	y	z	Total
	-0.078	1.240	1.127	1.677
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.247	0.505	0.899
y	0.505	-39.744	-0.580
z	0.899	-0.580	-42.187

Traceless
	x	y	z
x	3.718	0.505	0.899
y	0.505	-0.027	-0.580
z	0.899	-0.580	-3.692

Polar
3z²-r²	-7.383
x²-y²	2.497
xy	0.505
xz	0.899
yz	-0.580

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

	x	y	z
x	12.424	0.049	0.001
y	0.049	10.813	0.108
z	0.001	0.108	10.562

<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: LSDA/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: LSDA/aug-cc-pVDZ

States and conformations

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