CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-267.450257
Energy at 298.15K	-267.465412
Nuclear repulsion energy	263.495674

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3473	7.94
2	A	3813	3471	2.11
3	A	3735	3400	2.13
4	A	3731	3397	0.24
5	A	3232	2942	57.99
6	A	3210	2923	65.09
7	A	3195	2908	27.07
8	A	3184	2899	53.23
9	A	3164	2881	7.52
10	A	3150	2867	44.11
11	A	3084	2808	139.60
12	A	3065	2791	44.88
13	A	1794	1633	45.65
14	A	1780	1620	43.38
15	A	1637	1490	5.00
16	A	1624	1478	6.54
17	A	1617	1472	3.99
18	A	1603	1459	0.92
19	A	1564	1424	0.48
20	A	1558	1418	12.43
21	A	1537	1399	2.24
22	A	1513	1378	17.61
23	A	1464	1333	3.80
24	A	1412	1285	2.04
25	A	1398	1273	2.91
26	A	1360	1239	2.48
27	A	1291	1176	5.27
28	A	1243	1132	9.07
29	A	1176	1071	2.84
30	A	1155	1052	8.81
31	A	1126	1025	4.80
32	A	1082	985	3.95
33	A	1048	954	28.33
34	A	975	887	10.55
35	A	965	878	74.80
36	A	905	824	136.49
37	A	865	788	27.06
38	A	822	748	0.18
39	A	664	604	18.64
40	A	472	429	4.78
41	A	406	370	2.37
42	A	351	319	19.25
43	A	281	256	38.58
44	A	279	254	26.24
45	A	250	228	8.41
46	A	234	213	2.59
47	A	149	135	2.63
48	A	87	79	0.75

Unscaled Zero Point Vibrational Energy (zpe) 39031.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 35533.8 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 HF/aug-cc-pVTZ

A	B	C
0.18863	0.07293	0.06258

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.993	-0.633	-0.610
H2	1.956	0.106	-1.279
H3	2.944	-0.911	-0.501
C4	-2.420	-0.359	-0.084
H5	-3.034	-1.176	-0.444
H6	-2.750	-0.118	0.922
H7	-2.632	0.496	-0.717
N8	0.013	1.508	-0.332
H9	0.517	2.242	0.119
H10	-0.904	1.851	-0.518
C11	-0.944	-0.746	-0.109
H12	-0.815	-1.666	0.453
H13	-0.634	-0.957	-1.123
C14	1.419	-0.207	0.652
H15	2.003	0.578	1.138
H16	1.411	-1.052	1.331
C17	-0.011	0.304	0.493
H18	-0.370	0.523	1.501

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		0.9976	0.9968	4.4534	5.0587	5.0114	4.7623	2.9298	3.3134	3.8174	2.9813	3.1752	2.6961	1.4505	2.1266	2.0690	2.4722	3.3728
H2	0.9976		1.6170	4.5608	5.2192	5.2008	4.6391	2.5764	2.9308	3.4357	3.2411	3.7174	2.8040	2.0286	2.4629	2.9067	2.6550	3.6484
H3	0.9968	1.6170		5.4094	5.9841	5.9233	5.7552	3.8044	4.0273	4.7367	3.9111	3.9514	3.6320	2.0378	2.4065	2.3932	3.3465	4.1291
C4	4.4534	4.5608	5.4094		1.0837	1.0855	1.0844	3.0773	3.9288	2.7152	1.5272	2.1388	2.1523	3.9123	4.6833	4.1429	2.5644	2.7372
H5	5.0587	5.2192	5.9841	1.0837		1.7509	1.7415	4.0623	4.9610	3.7023	2.1599	2.4424	2.5038	4.6868	5.5626	4.7874	3.4933	3.7101
H6	5.0114	5.2008	5.9233	1.0855	1.7509		1.7542	3.4434	4.1103	3.0599	2.1731	2.5222	3.0609	4.1791	4.8086	4.2847	2.8047	2.5324
H7	4.7623	4.6391	5.7552	1.0844	1.7415	1.7542		2.8581	3.6966	2.2051	2.1827	3.0567	2.5043	4.3334	4.9926	4.7893	2.8929	3.1676
N8	2.9298	2.5764	3.8044	3.0773	4.0623	3.4434	2.8581		0.9984	0.9963	2.4594	3.3732	2.6689	2.4266	2.6431	3.3584	1.4603	2.1159
H9	3.3134	2.9308	4.0273	3.9288	4.9610	4.1103	3.6966	0.9984		1.6055	3.3343	4.1425	3.6202	2.6639	2.4525	3.6226	2.0436	2.3770
H10	3.8174	3.4357	4.7367	2.7152	3.7023	3.0599	2.2051	0.9963	1.6055		2.6298	3.6497	2.8856	3.3166	3.5791	4.1482	2.0524	2.4744
C11	2.9813	3.2411	3.9111	1.5272	2.1599	2.1731	2.1827	2.4594	3.3343	2.6298		1.0852	1.0816	2.5400	3.4624	2.7768	1.5278	2.1287
H12	3.1752	3.7174	3.9514	2.1388	2.4424	2.5222	3.0567	3.3732	4.1425	3.6497	1.0852		1.7377	2.6757	3.6666	2.4704	2.1279	2.4676
H13	2.6961	2.8040	3.6320	2.1523	2.5038	3.0609	2.5043	2.6689	3.6202	2.8856	1.0816	1.7377		2.8158	3.7975	3.1958	2.1425	3.0244
C14	1.4505	2.0286	2.0378	3.9123	4.6868	4.1791	4.3334	2.4266	2.6639	3.3166	2.5400	2.6757	2.8158		1.0922	1.0842	1.5270	2.1103
H15	2.1266	2.4629	2.4065	4.6833	5.5626	4.8086	4.9926	2.6431	2.4525	3.5791	3.4624	3.6666	3.7975	1.0922		1.7452	2.1323	2.4007
H16	2.0690	2.9067	2.3932	4.1429	4.7874	4.2847	4.7893	3.3584	3.6226	4.1482	2.7768	2.4704	3.1958	1.0842	1.7452		2.1365	2.3842
C17	2.4722	2.6550	3.3465	2.5644	3.4933	2.8047	2.8929	1.4603	2.0436	2.0524	1.5278	2.1279	2.1425	1.5270	2.1323	2.1365		1.0919
H18	3.3728	3.6484	4.1291	2.7372	3.7101	2.5324	3.1676	2.1159	2.3770	2.4744	2.1287	2.4676	3.0244	2.1103	2.4007	2.3842	1.0919

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	112.751	N1	C14	H16	108.560
N1	C14	C17	112.230	H2	N1	H3	108.343
H2	N1	C14	110.553	H3	N1	C14	111.397
C4	C11	H12	108.732	C4	C11	H13	110.000
C4	C11	C17	114.154	H5	C4	H6	107.641
H5	C4	H7	106.885	H5	C4	C11	110.490
H6	C4	H7	107.882	H6	C4	C11	111.435
H7	C4	C11	112.280	N8	C17	C11	110.763
N8	C17	C14	108.620	N8	C17	H18	111.179
H9	N8	H10	107.205	H9	N8	C17	111.045
H10	N8	C17	111.945	C11	C17	C14	112.500
C11	C17	H18	107.523	H12	C11	H13	106.633
H12	C11	C17	107.844	H13	C11	C17	109.186
C14	C17	H18	106.184	H15	C14	H16	106.615
H15	C14	C17	107.841	H16	C14	C17	108.625

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.612
2	H	0.099
3	H	0.056
4	C	-0.974
5	H	0.265
6	H	0.264
7	H	0.281
8	N	-0.706
9	H	0.047
10	H	0.110
11	C	-0.506
12	H	0.240
13	H	0.313
14	C	-0.252
15	H	0.220
16	H	0.251
17	C	0.561
18	H	0.345

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

	x	y	z	Total
	0.115	1.172	1.337	1.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.388	0.263	1.087
y	0.263	-39.231	-0.385
z	1.087	-0.385	-41.264

Traceless
	x	y	z
x	3.860	0.263	1.087
y	0.263	-0.406	-0.385
z	1.087	-0.385	-3.454

Polar
3z²-r²	-6.908
x²-y²	2.844
xy	0.263
xz	1.087
yz	-0.385

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

	x	y	z
x	10.571	0.014	0.024
y	0.014	9.296	0.015
z	0.024	0.015	8.918

<r²> (average value of r²) Å²

<r²>	207.219
(<r²>)^1/2	14.395

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

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