CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-269.105427
Energy at 298.15K	-269.120225
Nuclear repulsion energy	263.485466

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3459	0.94
2	A	3590	3456	0.20
3	A	3510	3379	2.58
4	A	3505	3375	5.95
5	A	3115	2999	43.83
6	A	3102	2986	44.24
7	A	3083	2968	20.72
8	A	3054	2940	59.42
9	A	3046	2932	7.64
10	A	3027	2914	34.83
11	A	2934	2825	128.74
12	A	2910	2802	85.91
13	A	1709	1646	51.51
14	A	1692	1629	61.02
15	A	1522	1465	6.65
16	A	1522	1465	9.12
17	A	1510	1454	6.75
18	A	1490	1434	2.87
19	A	1440	1386	1.39
20	A	1435	1381	8.91
21	A	1419	1366	3.95
22	A	1393	1341	11.42
23	A	1351	1301	0.78
24	A	1316	1267	0.77
25	A	1297	1248	2.19
26	A	1270	1223	1.77
27	A	1202	1157	6.05
28	A	1161	1118	7.96
29	A	1114	1073	2.09
30	A	1081	1041	5.72
31	A	1070	1030	1.95
32	A	1018	980	1.37
33	A	987	950	28.61
34	A	933	898	35.34
35	A	921	887	52.71
36	A	872	840	149.44
37	A	822	791	24.84
38	A	767	738	0.94
39	A	624	600	20.72
40	A	446	429	6.47
41	A	384	369	5.99
42	A	345	332	48.95
43	A	285	275	36.52
44	A	273	263	17.49
45	A	230	222	12.96
46	A	211	203	2.18
47	A	146	141	7.18
48	A	81	78	1.17

Unscaled Zero Point Vibrational Energy (zpe) 36903.0 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 35526.5 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 B3PW91/6-311G*

A	B	C
0.18824	0.07365	0.06380

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.942	-0.617	-0.660
H2	1.810	0.168	-1.290
H3	2.935	-0.815	-0.612
C4	-2.404	-0.326	-0.124
H5	-3.042	-1.158	-0.434
H6	-2.773	0.024	0.847
H7	-2.568	0.475	-0.852
N8	0.031	1.487	-0.323
H9	0.507	2.241	0.161
H10	-0.910	1.814	-0.509
C11	-0.943	-0.759	-0.052
H12	-0.865	-1.656	0.574
H13	-0.576	-1.046	-1.041
C14	1.435	-0.228	0.648
H15	2.039	0.554	1.147
H16	1.445	-1.098	1.314
C17	0.001	0.293	0.531
H18	-0.345	0.525	1.555

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0155	1.0131	4.3885	5.0186	4.9911	4.6442	2.8623	3.3024	3.7508	2.9514	3.2371	2.5825	1.4561	2.1557	2.0919	2.4528	3.3830
H2	1.0155		1.6399	4.4003	5.1029	5.0589	4.4105	2.4166	2.8467	3.2741	3.1577	3.7360	2.6891	2.0136	2.4782	2.9189	2.5704	3.5876
H3	1.0131	1.6399		5.3830	5.9893	5.9504	5.6566	3.7166	3.9791	4.6587	3.9178	4.0681	3.5441	2.0455	2.4026	2.4520	3.3382	4.1537
C4	4.3885	4.4003	5.3830		1.0938	1.0960	1.0952	3.0419	3.8914	2.6381	1.5259	2.1507	2.1680	3.9166	4.7041	4.1804	2.5679	2.7896
H5	5.0186	5.1029	5.9893	1.0938		1.7637	1.7519	4.0561	4.9504	3.6589	2.1710	2.4507	2.5423	4.6988	5.5901	4.8156	3.5066	3.7501
H6	4.9911	5.0589	5.9504	1.0960	1.7637		1.7702	3.3718	4.0177	2.9178	2.1843	2.5567	3.0878	4.2195	4.8501	4.3891	2.8043	2.5778
H7	4.6442	4.4105	5.6566	1.0952	1.7519	1.7702		2.8381	3.6875	2.1583	2.1923	3.0786	2.5134	4.3318	5.0225	4.8239	2.9229	3.2769
N8	2.8623	2.4166	3.7166	3.0419	4.0561	3.3718	2.8381		1.0152	1.0133	2.4629	3.3886	2.7016	2.4194	2.6580	3.3710	1.4681	2.1437
H9	3.3024	2.8467	3.9791	3.8914	4.9504	4.0177	3.6875	1.0152		1.6245	3.3391	4.1519	3.6640	2.6821	2.4833	3.6556	2.0465	2.3696
H10	3.7508	3.2741	4.6587	2.6381	3.6589	2.9178	2.1583	1.0133	1.6245		2.6140	3.6354	2.9285	3.3174	3.6094	4.1656	2.0554	2.4984
C11	2.9514	3.1577	3.9178	1.5259	2.1710	2.1843	2.1923	2.4629	3.3391	2.6140		1.0964	1.0930	2.5345	3.4716	2.7713	1.5288	2.1424
H12	3.2371	3.7360	4.0681	2.1507	2.4507	2.5567	3.0786	3.3886	4.1519	3.6354	1.0964		1.7504	2.7076	3.6935	2.4880	2.1328	2.4471
H13	2.5825	2.6891	3.5441	2.1680	2.5423	3.0878	2.5134	2.7016	3.6640	2.9285	1.0930	1.7504		2.7505	3.7664	3.1035	2.1441	3.0434
C14	1.4561	2.0136	2.0455	3.9166	4.6988	4.2195	4.3318	2.4194	2.6821	3.3174	2.5345	2.7076	2.7505		1.1069	1.0964	1.5301	2.1349
H15	2.1557	2.4782	2.4026	4.7041	5.5901	4.8501	5.0225	2.6580	2.4833	3.6094	3.4716	3.6935	3.7664	1.1069		1.7641	2.1453	2.4192
H16	2.0919	2.9189	2.4520	4.1804	4.8156	4.3891	4.8239	3.3710	3.6556	4.1656	2.7713	2.4880	3.1035	1.0964	1.7641		2.1530	2.4287
C17	2.4528	2.5704	3.3382	2.5679	3.5066	2.8043	2.9229	1.4681	2.0465	2.0554	1.5288	2.1328	2.1441	1.5301	2.1453	2.1530		1.1058
H18	3.3830	3.5876	4.1537	2.7896	3.7501	2.5778	3.2769	2.1437	2.3696	2.4984	2.1424	2.4471	3.0434	2.1349	2.4192	2.4287	1.1058

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	113.807	N1	C14	H16	109.265
N1	C14	C17	110.420	H2	N1	H3	107.877
H2	N1	C14	107.775	H3	N1	C14	110.584
C4	C11	H12	109.105	C4	C11	H13	110.673
C4	C11	C17	114.413	H5	C4	H6	107.301
H5	C4	H7	106.327	H5	C4	C11	110.863
H6	C4	H7	107.777	H6	C4	C11	111.788
H7	C4	C11	112.486	N8	C17	C11	110.515
N8	C17	C14	107.581	N8	C17	H18	112.020
H9	N8	H10	106.413	H9	N8	C17	109.644
H10	N8	C17	110.507	C11	C17	C14	111.904
C11	C17	H18	107.733	H12	C11	H13	106.167
H12	C11	C17	107.528	H13	C11	C17	108.589
C14	C17	H18	107.082	H15	C14	H16	106.384
H15	C14	C17	107.807	H16	C14	C17	108.994

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.770
2	H	0.340
3	H	0.317
4	C	-0.675
5	H	0.229
6	H	0.214
7	H	0.213
8	N	-0.781
9	H	0.322
10	H	0.335
11	C	-0.402
12	H	0.212
13	H	0.240
14	C	-0.256
15	H	0.183
16	H	0.215
17	C	-0.129
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
	0.077	1.486	1.276	1.960
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.805	0.405	0.872
y	0.405	-38.650	-0.415
z	0.872	-0.415	-41.008

Traceless
	x	y	z
x	4.024	0.405	0.872
y	0.405	-0.243	-0.415
z	0.872	-0.415	-3.781

Polar
3z²-r²	-7.562
x²-y²	2.845
xy	0.405
xz	0.872
yz	-0.415

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>	204.945
(<r²>)^1/2	14.316

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

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