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	-267.338222
Energy at 298.15K	-267.353422
HF Energy	-267.338222
Nuclear repulsion energy	263.506870

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	3824	3436	3.97
2	A	3818	3431	0.24
3	A	3737	3358	3.12
4	A	3731	3353	0.75
5	A	3287	2954	48.82
6	A	3261	2930	63.08
7	A	3247	2917	39.22
8	A	3232	2904	60.74
9	A	3212	2886	8.98
10	A	3195	2871	42.94
11	A	3122	2805	151.90
12	A	3104	2789	62.04
13	A	1842	1655	48.57
14	A	1824	1639	48.65
15	A	1668	1499	3.35
16	A	1654	1486	5.12
17	A	1646	1479	3.48
18	A	1628	1463	1.08
19	A	1586	1425	0.88
20	A	1580	1419	14.41
21	A	1565	1406	1.62
22	A	1535	1379	18.51
23	A	1480	1330	4.73
24	A	1428	1283	2.07
25	A	1415	1272	3.16
26	A	1377	1238	1.78
27	A	1307	1175	8.21
28	A	1259	1131	13.09
29	A	1190	1069	1.01
30	A	1173	1054	8.06
31	A	1139	1024	2.97
32	A	1099	988	15.20
33	A	1064	956	35.37
34	A	1011	908	96.26
35	A	991	890	26.12
36	A	948	851	141.64
37	A	883	793	17.42
38	A	828	744	0.39
39	A	669	601	20.10
40	A	473	425	4.54
41	A	415	373	5.60
42	A	359	323	35.71
43	A	299	269	55.34
44	A	292	262	22.48
45	A	255	229	8.74
46	A	236	212	1.89
47	A	155	140	3.63
48	A	84	75	0.99

Unscaled Zero Point Vibrational Energy (zpe) 39562.7 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 35547.1 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
0.18795	0.07325	0.06295

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	1.968	-0.642	-0.620
H2	1.906	0.107	-1.282
H3	2.933	-0.893	-0.529
C4	-2.420	-0.351	-0.088
H5	-3.036	-1.173	-0.437
H6	-2.756	-0.090	0.913
H7	-2.626	0.494	-0.739
N8	0.029	1.503	-0.339
H9	0.519	2.243	0.128
H10	-0.892	1.846	-0.526
C11	-0.941	-0.746	-0.097
H12	-0.822	-1.662	0.475
H13	-0.620	-0.967	-1.107
C14	1.424	-0.210	0.654
H15	2.019	0.575	1.132
H16	1.423	-1.055	1.336
C17	-0.007	0.308	0.503
H18	-0.367	0.538	1.511

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0015	1.0012	4.4301	5.0355	4.9976	4.7338	2.9056	3.3145	3.7923	2.9580	3.1662	2.6542	1.4513	2.1337	2.0721	2.4631	3.3738
H2	1.0015		1.6193	4.5111	5.1744	5.1568	4.5804	2.5221	2.9111	3.3801	3.1996	3.6956	2.7509	2.0199	2.4609	2.9044	2.6241	3.6258
H3	1.0012	1.6193		5.3988	5.9763	5.9241	5.7332	3.7700	4.0121	4.7049	3.9014	3.9625	3.6013	2.0357	2.3978	2.4054	3.3398	4.1347
C4	4.4301	4.5111	5.3988		1.0854	1.0871	1.0862	3.0822	3.9262	2.7113	1.5306	2.1424	2.1582	3.9176	4.6956	4.1582	2.5701	2.7495
H5	5.0355	5.1744	5.9763	1.0854		1.7529	1.7438	4.0707	4.9631	3.7040	2.1645	2.4434	2.5151	4.6914	5.5739	4.7996	3.5002	3.7208
H6	4.9976	5.1568	5.9241	1.0871	1.7529		1.7567	3.4448	4.0978	3.0486	2.1781	2.5306	3.0677	4.1902	4.8265	4.3099	2.8081	2.5422
H7	4.7338	4.5804	5.7332	1.0862	1.7438	1.7567		2.8682	3.7014	2.2083	2.1877	3.0619	2.5083	4.3400	5.0076	4.8056	2.9039	3.1879
N8	2.9056	2.5221	3.7700	3.0822	4.0707	3.4448	2.8682		1.0027	1.0007	2.4616	3.3776	2.6676	2.4222	2.6424	3.3604	1.4624	2.1235
H9	3.3145	2.9111	4.0121	3.9262	4.9631	4.0978	3.7014	1.0027		1.6056	3.3345	4.1440	3.6237	2.6673	2.4574	3.6269	2.0402	2.3675
H10	3.7923	3.3801	4.7049	2.7113	3.7040	3.0486	2.2083	1.0007	1.6056		2.6273	3.6486	2.8851	3.3142	3.5828	4.1522	2.0510	2.4767
C11	2.9580	3.1996	3.9014	1.5306	2.1645	2.1781	2.1877	2.4616	3.3345	2.6273		1.0867	1.0827	2.5391	3.4667	2.7819	1.5310	2.1359
H12	3.1662	3.6956	3.9625	2.1424	2.4434	2.5306	3.0619	3.3776	4.1440	3.6486	1.0867		1.7398	2.6808	3.6754	2.4799	2.1324	2.4738
H13	2.6542	2.7509	3.6013	2.1582	2.5151	3.0677	2.5083	2.6676	3.6237	2.8851	1.0827	1.7398		2.8029	3.7892	3.1863	2.1437	3.0300
C14	1.4513	2.0199	2.0357	3.9176	4.6914	4.1902	4.3400	2.4222	2.6673	3.3142	2.5391	2.6808	2.8029		1.0947	1.0858	1.5296	2.1211
H15	2.1337	2.4609	2.3978	4.6956	5.5739	4.8265	5.0076	2.6424	2.4574	3.5828	3.4667	3.6754	3.7892	1.0947		1.7477	2.1381	2.4158
H16	2.0721	2.9044	2.4054	4.1582	4.7996	4.3099	4.8056	3.3604	3.6269	4.1522	2.7819	2.4799	3.1863	1.0858	1.7477		2.1440	2.4019
C17	2.4631	2.6241	3.3398	2.5701	3.5002	2.8081	2.9039	1.4624	2.0402	2.0510	1.5310	2.1324	2.1437	1.5296	2.1381	2.1440		1.0940
H18	3.3738	3.6258	4.1347	2.7495	3.7208	2.5422	3.1879	2.1235	2.3675	2.4767	2.1359	2.4738	3.0300	2.1211	2.4158	2.4019	1.0940

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	113.128	N1	C14	H16	108.664
N1	C14	C17	111.409	H2	N1	H3	107.911
H2	N1	C14	109.507	H3	N1	C14	110.870
C4	C11	H12	108.689	C4	C11	H13	110.167
C4	C11	C17	114.163	H5	C4	H6	107.580
H5	C4	H7	106.836	H5	C4	C11	110.506
H6	C4	H7	107.861	H6	C4	C11	111.495
H7	C4	C11	112.329	N8	C17	C11	110.622
N8	C17	C14	108.084	N8	C17	H18	111.519
H9	N8	H10	106.531	H9	N8	C17	110.317
H10	N8	C17	111.367	C11	C17	C14	112.115
C11	C17	H18	107.754	H12	C11	H13	106.632
H12	C11	C17	107.894	H13	C11	C17	109.002
C14	C17	H18	106.714	H15	C14	H16	106.553
H15	C14	C17	107.971	H16	C14	C17	108.937

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.852
2	H	0.358
3	H	0.332
4	C	-0.495
5	H	0.168
6	H	0.153
7	H	0.150
8	N	-0.863
9	H	0.333
10	H	0.346
11	C	-0.295
12	H	0.157
13	H	0.195
14	C	-0.116
15	H	0.124
16	H	0.158
17	C	0.011
18	H	0.135

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

	x	y	z	Total
	0.136	1.453	1.392	2.017
CHELPG	0.162	1.490	1.365	2.027
AIM
ESP	0.167	1.490	1.395	2.048

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.693	0.304	0.984
y	0.304	-38.849	-0.296
z	0.984	-0.296	-40.989

Traceless
	x	y	z
x	4.226	0.304	0.984
y	0.304	-0.508	-0.296
z	0.984	-0.296	-3.718

Polar
3z²-r²	-7.436
x²-y²	3.156
xy	0.304
xz	0.984
yz	-0.296

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

	x	y	z
x	8.775	-0.035	0.120
y	-0.035	7.727	-0.130
z	0.120	-0.130	7.372

<r²> (average value of r²) Å²

<r²>	206.304
(<r²>)^1/2	14.363

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)