CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-269.007177
Energy at 298.15K	-269.022034
Nuclear repulsion energy	264.046291

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3444	1.51
2	A	3582	3443	1.56
3	A	3500	3364	1.51
4	A	3492	3356	7.13
5	A	3133	3012	35.16
6	A	3130	3009	38.91
7	A	3109	2988	4.30
8	A	3065	2946	57.24
9	A	3061	2942	5.05
10	A	3043	2925	31.69
11	A	2945	2831	123.82
12	A	2924	2810	71.40
13	A	1639	1576	30.71
14	A	1609	1547	40.15
15	A	1482	1425	3.84
16	A	1479	1421	7.84
17	A	1467	1410	4.59
18	A	1450	1393	1.95
19	A	1427	1372	0.89
20	A	1413	1358	9.57
21	A	1393	1339	3.74
22	A	1373	1320	11.37
23	A	1328	1276	1.77
24	A	1293	1243	0.65
25	A	1279	1229	2.26
26	A	1253	1204	1.21
27	A	1188	1142	4.90
28	A	1161	1116	6.58
29	A	1117	1073	2.64
30	A	1084	1041	1.61
31	A	1070	1029	4.12
32	A	1015	975	1.77
33	A	984	946	26.19
34	A	942	905	25.55
35	A	920	884	45.22
36	A	874	840	117.08
37	A	825	793	16.62
38	A	767	738	0.99
39	A	619	595	16.14
40	A	444	427	5.77
41	A	382	367	3.50
42	A	344	331	28.62
43	A	307	295	17.95
44	A	270	260	39.41
45	A	242	233	13.08
46	A	216	207	4.33
47	A	155	149	6.30
48	A	80	77	1.10

Unscaled Zero Point Vibrational Energy (zpe) 36727.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35302.4 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 B1B95/cc-pVDZ

A	B	C
0.18891	0.07430	0.06448

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.923	-0.618	-0.666
H2	1.773	0.180	-1.284
H3	2.928	-0.774	-0.634
C4	-2.391	-0.322	-0.127
H5	-3.032	-1.147	-0.470
H6	-2.774	0.007	0.852
H7	-2.539	0.504	-0.840
N8	0.031	1.476	-0.327
H9	0.501	2.237	0.162
H10	-0.919	1.808	-0.486
C11	-0.937	-0.759	-0.045
H12	-0.862	-1.657	0.588
H13	-0.559	-1.047	-1.035
C14	1.435	-0.228	0.646
H15	2.043	0.558	1.146
H16	1.448	-1.101	1.318
C17	0.003	0.293	0.537
H18	-0.343	0.525	1.566

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0214	1.0178	4.3578	4.9865	4.9750	4.6040	2.8424	3.2954	3.7408	2.9297	3.2254	2.5458	1.4532	2.1636	2.0965	2.4417	3.3798
H2	1.0214		1.6337	4.3512	5.0508	5.0263	4.3467	2.3726	2.8178	3.2451	3.1244	3.7179	2.6473	2.0021	2.4744	2.9193	2.5418	3.5667
H3	1.0178	1.6337		5.3627	5.9738	5.9436	5.6182	3.6809	3.9483	4.6353	3.9096	4.0784	3.5211	2.0409	2.3928	2.4715	3.3262	4.1505
C4	4.3578	4.3512	5.3627		1.0989	1.1014	1.1007	3.0232	3.8733	2.6146	1.5209	2.1527	2.1695	3.9053	4.6966	4.1757	2.5601	2.7896
H5	4.9865	5.0508	5.9738	1.0989		1.7735	1.7621	4.0347	4.9331	3.6330	2.1726	2.4674	2.5382	4.6952	5.5918	4.8233	3.5069	3.7644
H6	4.9750	5.0263	5.9436	1.1014	1.7735		1.7785	3.3780	4.0216	2.9109	2.1825	2.5488	3.0945	4.2205	4.8566	4.3894	2.8093	2.5858
H7	4.6040	4.3467	5.6182	1.1007	1.7621	1.7785		2.7949	3.6404	2.1101	2.1892	3.0857	2.5224	4.3056	4.9938	4.8091	2.8985	3.2574
N8	2.8424	2.3726	3.6809	3.0232	4.0347	3.3780	2.7949		1.0201	1.0183	2.4512	3.3837	2.6861	2.4129	2.6570	3.3699	1.4644	2.1510
H9	3.2954	2.8178	3.9483	3.8733	4.9331	4.0216	3.6404	1.0201		1.6187	3.3295	4.1479	3.6533	2.6799	2.4823	3.6574	2.0411	2.3692
H10	3.7408	3.2451	4.6353	2.6146	3.6330	2.9109	2.1101	1.0183	1.6187		2.6044	3.6283	2.9299	3.3117	3.6047	4.1616	2.0467	2.4872
C11	2.9297	3.1244	3.9096	1.5209	2.1726	2.1825	2.1892	2.4512	3.3295	2.6044		1.1014	1.0988	2.5271	3.4682	2.7678	1.5258	2.1436
H12	3.2254	3.7179	4.0784	2.1527	2.4674	2.5488	3.0857	3.3837	4.1479	3.6283	1.1014		1.7600	2.7060	3.6952	2.4851	2.1345	2.4475
H13	2.5458	2.6473	3.5211	2.1695	2.5382	3.0945	2.5224	2.6861	3.6533	2.9299	1.0988	1.7600		2.7345	3.7557	3.0935	2.1412	3.0474
C14	1.4532	2.0021	2.0409	3.9053	4.6952	4.2205	4.3056	2.4129	2.6799	3.3117	2.5271	2.7060	2.7345		1.1119	1.1021	1.5279	2.1390
H15	2.1636	2.4744	2.3928	4.6966	5.5918	4.8566	4.9938	2.6570	2.4823	3.6047	3.4682	3.6952	3.7557	1.1119		1.7713	2.1449	2.4226
H16	2.0965	2.9193	2.4715	4.1757	4.8233	4.3894	4.8091	3.3699	3.6574	4.1616	2.7678	2.4851	3.0935	1.1021	1.7713		2.1548	2.4320
C17	2.4417	2.5418	3.3262	2.5601	3.5069	2.8093	2.8985	1.4644	2.0411	2.0467	1.5258	2.1345	2.1412	1.5279	2.1449	2.1548		1.1106
H18	3.3798	3.5667	4.1505	2.7896	3.7644	2.5858	3.2574	2.1510	2.3692	2.4872	2.1436	2.4475	3.0474	2.1390	2.4226	2.4320	1.1106

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	114.361	N1	C14	H16	109.488
N1	C14	C17	109.952	H2	N1	H3	106.481
H2	N1	C14	106.705	H3	N1	C14	110.113
C4	C11	H12	109.315	C4	C11	H13	110.786
C4	C11	C17	114.341	H5	C4	H6	107.417
H5	C4	H7	106.465	H5	C4	C11	111.030
H6	C4	H7	107.727	H6	C4	C11	111.670
H7	C4	C11	112.253	N8	C17	C11	110.101
N8	C17	C14	107.465	N8	C17	H18	112.577
H9	N8	H10	105.141	H9	N8	C17	109.163
H10	N8	C17	109.745	C11	C17	C14	111.690
C11	C17	H18	107.753	H12	C11	H13	106.243
H12	C11	C17	107.572	H13	C11	C17	108.228
C14	C17	H18	107.270	H15	C14	H16	106.267
H15	C14	C17	107.645	H16	C14	C17	108.953

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.187
2	H	0.081
3	H	0.075
4	C	-0.049
5	H	0.031
6	H	0.024
7	H	0.029
8	N	-0.157
9	H	0.080
10	H	0.074
11	C	-0.007
12	H	0.016
13	H	0.028
14	C	0.071
15	H	-0.008
16	H	0.018
17	C	-0.107
18	H	-0.012

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

	x	y	z	Total
	0.063	1.400	1.052	1.753
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.734	0.366	0.574
y	0.366	-38.223	-0.356
z	0.574	-0.356	-40.585

Traceless
	x	y	z
x	3.670	0.366	0.574
y	0.366	-0.064	-0.356
z	0.574	-0.356	-3.607

Polar
3z²-r²	-7.213
x²-y²	2.489
xy	0.366
xz	0.574
yz	-0.356

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

	x	y	z
x	10.209	0.004	0.141
y	0.004	8.606	-0.037
z	0.141	-0.037	8.266

<r²> (average value of r²) Å²

<r²>	203.283
(<r²>)^1/2	14.258

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

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