CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-267.228405
Energy at 298.15K	-267.243396
Nuclear repulsion energy	263.332501

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3917	3537	11.22
2	A	3905	3525	3.82
3	A	3795	3426	5.06
4	A	3787	3419	0.56
5	A	3278	2960	49.99
6	A	3250	2935	60.94
7	A	3238	2924	32.87
8	A	3218	2906	59.09
9	A	3200	2889	7.65
10	A	3181	2872	43.78
11	A	3099	2798	154.81
12	A	3077	2778	71.41
13	A	1846	1667	55.11
14	A	1823	1646	53.74
15	A	1684	1520	3.70
16	A	1663	1501	8.10
17	A	1658	1497	5.84
18	A	1645	1486	3.24
19	A	1585	1431	17.29
20	A	1579	1425	0.77
21	A	1557	1406	3.94
22	A	1536	1387	17.38
23	A	1492	1347	1.16
24	A	1437	1297	1.69
25	A	1411	1274	5.90
26	A	1366	1233	6.47
27	A	1305	1178	2.57
28	A	1258	1136	11.23
29	A	1197	1081	5.70
30	A	1162	1050	11.66
31	A	1139	1029	9.28
32	A	1098	992	0.99
33	A	1061	958	18.42
34	A	977	883	2.27
35	A	926	836	23.21
36	A	845	763	0.71
37	A	774	699	156.65
38	A	709	640	309.13
39	A	650	587	99.29
40	A	475	429	4.37
41	A	413	373	3.17
42	A	364	329	33.75
43	A	313	282	44.40
44	A	260	234	0.17
45	A	229	207	2.10
46	A	207	187	20.72
47	A	152	137	6.27
48	A	83	75	1.22

Unscaled Zero Point Vibrational Energy (zpe) 39411.5 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 35584.6 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/6-31G

A	B	C
0.18775	0.07295	0.06297

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

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.981	-0.589	-0.622
H2	1.880	0.120	-1.314
H3	2.872	-1.031	-0.616
C4	-2.427	-0.343	-0.082
H5	-3.044	-1.138	-0.487
H6	-2.753	-0.158	0.936
H7	-2.637	0.548	-0.664
N8	0.040	1.513	-0.286
H9	0.517	2.284	0.130
H10	-0.806	1.786	-0.732
C11	-0.945	-0.736	-0.129
H12	-0.817	-1.680	0.392
H13	-0.628	-0.901	-1.149
C14	1.420	-0.243	0.667
H15	2.006	0.511	1.201
H16	1.401	-1.126	1.295
C17	-0.008	0.291	0.517
H18	-0.380	0.494	1.525

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		0.9955	0.9944	4.4471	5.0561	5.0026	4.7556	2.8809	3.3105	3.6631	2.9708	3.1691	2.6797	1.4478	2.1292	2.0739	2.4550	3.3694
H2	0.9955		1.6714	4.5034	5.1489	5.1586	4.5835	2.5273	2.9371	3.2143	3.1811	3.6634	2.7129	2.0659	2.5486	2.9310	2.6356	3.6478
H3	0.9944	1.6714		5.3691	5.9175	5.9000	5.7302	3.8211	4.1336	4.6339	3.8589	3.8780	3.5421	2.0916	2.5351	2.4132	3.3650	4.1807
C4	4.4471	4.5034	5.3691		1.0844	1.0856	1.0851	3.0939	3.9508	2.7538	1.5333	2.1454	2.1648	3.9198	4.6933	4.1427	2.5711	2.7336
H5	5.0561	5.1489	5.9175	1.0844		1.7522	1.7437	4.0716	4.9763	3.6904	2.1665	2.4544	2.5162	4.6961	5.5739	4.7886	3.5020	3.7155
H6	5.0026	5.1586	5.9000	1.0856	1.7522		1.7532	3.4768	4.1599	3.2180	2.1766	2.5225	3.0694	4.1825	4.8136	4.2809	2.8132	2.5307
H7	4.7556	4.5835	5.7302	1.0851	1.7437	1.7532		2.8703	3.6859	2.2111	2.1900	3.0644	2.5243	4.3418	5.0037	4.7903	2.8929	3.1443
N8	2.8809	2.5273	3.8211	3.0939	4.0716	3.4768	2.8703		0.9967	0.9945	2.4602	3.3747	2.6500	2.4280	2.6614	3.3647	1.4625	2.1195
H9	3.3105	2.9371	4.1336	3.9508	4.9763	4.1599	3.6859	0.9967		1.6553	3.3644	4.1898	3.6181	2.7360	2.5514	3.7106	2.0961	2.4396
H10	3.6631	3.2143	4.6339	2.7538	3.6904	3.2180	2.2111	0.9945	1.6553		2.5967	3.6436	2.7256	3.3207	3.6432	4.1791	2.1047	2.6352
C11	2.9708	3.1811	3.8589	1.5333	2.1665	2.1766	2.1900	2.4602	3.3644	2.5967		1.0856	1.0817	2.5433	3.4688	2.7722	1.5327	2.1366
H12	3.1691	3.6634	3.8780	2.1454	2.4544	2.5225	3.0644	3.3747	4.1898	3.6436	1.0856		1.7369	2.6725	3.6636	2.4579	2.1342	2.4899
H13	2.6797	2.7129	3.5421	2.1648	2.5162	3.0694	2.5243	2.6500	3.6181	2.7256	1.0817	1.7369		2.8152	3.8023	3.1850	2.1406	3.0265
C14	1.4478	2.0659	2.0916	3.9198	4.6961	4.1825	4.3418	2.4280	2.7360	3.3207	2.5433	2.6725	2.8152		1.0941	1.0845	1.5318	2.1252
H15	2.1292	2.5486	2.5351	4.6933	5.5739	4.8136	5.0037	2.6614	2.5514	3.6432	3.4688	3.6636	3.8023	1.0941		1.7479	2.1388	2.4080
H16	2.0739	2.9310	2.4132	4.1427	4.7886	4.2809	4.7903	3.3647	3.7106	4.1791	2.7722	2.4579	3.1850	1.0845	1.7479		2.1454	2.4187
C17	2.4550	2.6356	3.3650	2.5711	3.5020	2.8132	2.8929	1.4625	2.0961	2.1047	1.5327	2.1342	2.1406	1.5318	2.1388	2.1454		1.0934
H18	3.3694	3.6478	4.1807	2.7336	3.7155	2.5307	3.1443	2.1195	2.4396	2.6352	2.1366	2.4899	3.0265	2.1252	2.4080	2.4187	1.0934

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	113.051	N1	C14	H16	109.121
N1	C14	C17	110.925	H2	N1	H3	114.274
H2	N1	C14	114.181	H3	N1	C14	116.611
C4	C11	H12	108.803	C4	C11	H13	110.562
C4	C11	C17	113.981	H5	C4	H6	107.691
H5	C4	H7	106.975	H5	C4	C11	110.540
H6	C4	H7	107.737	H6	C4	C11	111.278
H7	C4	C11	112.396	N8	C17	C11	110.427
N8	C17	C14	108.337	N8	C17	H18	111.226
H9	N8	H10	112.463	H9	N8	C17	115.636
H10	N8	C17	116.584	C11	C17	C14	112.180
C11	C17	H18	107.729	H12	C11	H13	106.522
H12	C11	C17	107.977	H13	C11	C17	108.700
C14	C17	H18	106.912	H15	C14	H16	106.703
H15	C14	C17	107.916	H16	C14	C17	108.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken	CHELPG
1	N	-0.866	-1.187
2	H	0.347	0.411
3	H	0.317	0.439
4	C	-0.461	0.002
5	H	0.158	-0.001
6	H	0.147	-0.010
7	H	0.137	-0.010
8	N	-0.875	-1.173
9	H	0.319	0.421
10	H	0.331	0.424
11	C	-0.285	0.067
12	H	0.153	-0.037
13	H	0.190	-0.006
14	C	-0.055	0.456
15	H	0.118	-0.061
16	H	0.152	-0.059
17	C	0.040	0.420
18	H	0.134	-0.097

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

	x	y	z	Total
	0.014	1.186	1.035	1.574
CHELPG	0.047	1.224	1.019	1.594
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.477	-0.403	1.053
y	-0.403	-38.408	-0.757
z	1.053	-0.757	-40.410

Traceless
	x	y	z
x	2.932	-0.403	1.053
y	-0.403	0.035	-0.757
z	1.053	-0.757	-2.967

Polar
3z²-r²	-5.935
x²-y²	1.931
xy	-0.403
xz	1.053
yz	-0.757

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

	x	y	z
x	8.420	-0.069	0.172
y	-0.069	7.586	-0.162
z	0.172	-0.162	7.322

<r²> (average value of r²) Å²

<r²>	206.559
(<r²>)^1/2	14.372

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

using model chemistry: HF/6-31G

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/6-31G

States and conformations

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