CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-267.417860
Energy at 298.15K	-267.433051
Nuclear repulsion energy	263.425939

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3464	4.01
2	A	3810	3461	0.62
3	A	3732	3391	1.98
4	A	3729	3388	0.30
5	A	3243	2946	56.03
6	A	3217	2923	69.99
7	A	3203	2910	36.50
8	A	3188	2897	62.28
9	A	3170	2880	7.18
10	A	3153	2864	45.97
11	A	3086	2804	151.19
12	A	3067	2786	58.07
13	A	1799	1635	47.33
14	A	1785	1621	48.82
15	A	1639	1489	3.79
16	A	1625	1476	6.86
17	A	1617	1469	4.51
18	A	1603	1456	0.85
19	A	1568	1425	1.03
20	A	1559	1417	11.13
21	A	1536	1396	2.86
22	A	1515	1376	15.91
23	A	1462	1329	2.94
24	A	1413	1283	1.75
25	A	1400	1272	2.60
26	A	1363	1238	1.85
27	A	1294	1176	7.30
28	A	1247	1133	11.01
29	A	1179	1071	1.79
30	A	1159	1053	7.48
31	A	1129	1026	3.70
32	A	1086	987	7.73
33	A	1053	957	32.05
34	A	984	894	81.45
35	A	980	890	15.17
36	A	929	844	139.94
37	A	871	792	20.62
38	A	822	747	0.27
39	A	665	604	19.37
40	A	472	429	4.69
41	A	411	373	3.76
42	A	355	322	27.47
43	A	292	265	43.20
44	A	285	259	23.13
45	A	250	227	12.85
46	A	235	214	1.65
47	A	155	140	3.63
48	A	83	75	1.10

Unscaled Zero Point Vibrational Energy (zpe) 39113.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 35534.9 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/6-311G**

A	B	C
0.18823	0.07308	0.06285

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.975	-0.634	-0.624
H2	1.922	0.121	-1.278
H3	2.935	-0.895	-0.530
C4	-2.420	-0.349	-0.094
H5	-3.037	-1.174	-0.438
H6	-2.760	-0.078	0.904
H7	-2.620	0.490	-0.754
N8	0.024	1.503	-0.333
H9	0.514	2.242	0.132
H10	-0.897	1.842	-0.520
C11	-0.944	-0.749	-0.093
H12	-0.830	-1.661	0.487
H13	-0.619	-0.979	-1.101
C14	1.425	-0.213	0.652
H15	2.017	0.571	1.137
H16	1.422	-1.063	1.329
C17	-0.007	0.304	0.504
H18	-0.364	0.531	1.514

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0000	0.9994	4.4368	5.0446	5.0067	4.7323	2.9085	3.3128	3.7932	2.9691	3.1876	2.6605	1.4524	2.1334	2.0748	2.4661	3.3760
H2	1.0000		1.6182	4.5252	5.1932	5.1689	4.5864	2.5307	2.9096	3.3880	3.2204	3.7235	2.7747	2.0209	2.4576	2.9064	2.6322	3.6309
H3	0.9994	1.6182		5.4012	5.9794	5.9296	5.7296	3.7771	4.0173	4.7090	3.9063	3.9750	3.6011	2.0360	2.4015	2.4030	3.3413	4.1343
C4	4.4368	4.5252	5.4012		1.0858	1.0878	1.0867	3.0761	3.9210	2.7025	1.5299	2.1422	2.1576	3.9190	4.6957	4.1588	2.5707	2.7547
H5	5.0446	5.1932	5.9794	1.0858		1.7542	1.7447	4.0677	4.9599	3.6989	2.1636	2.4421	2.5143	4.6921	5.5735	4.7971	3.5003	3.7232
H6	5.0067	5.1689	5.9296	1.0878	1.7542		1.7584	3.4323	4.0863	3.0309	2.1777	2.5308	3.0679	4.1944	4.8266	4.3173	2.8081	2.5468
H7	4.7323	4.5864	5.7296	1.0867	1.7447	1.7584		2.8622	3.6978	2.2022	2.1868	3.0618	2.5063	4.3393	5.0081	4.8049	2.9060	3.1994
N8	2.9085	2.5307	3.7771	3.0761	4.0677	3.4323	2.8622		1.0010	0.9987	2.4627	3.3789	2.6768	2.4245	2.6462	3.3621	1.4628	2.1228
H9	3.3128	2.9096	4.0173	3.9210	4.9599	4.0863	3.6978	1.0010		1.6050	3.3344	4.1433	3.6302	2.6693	2.4620	3.6305	2.0407	2.3679
H10	3.7932	3.3880	4.7090	2.7025	3.6989	3.0309	2.2022	0.9987	1.6050		2.6260	3.6459	2.8935	3.3146	3.5851	4.1516	2.0509	2.4781
C11	2.9691	3.2204	3.9063	1.5299	2.1636	2.1777	2.1868	2.4627	3.3344	2.6260		1.0875	1.0834	2.5398	3.4666	2.7777	1.5304	2.1343
H12	3.1876	3.7235	3.9750	2.1422	2.4421	2.5308	3.0618	3.3789	4.1433	3.6459	1.0875		1.7410	2.6848	3.6753	2.4771	2.1308	2.4652
H13	2.6605	2.7747	3.6011	2.1576	2.5143	3.0679	2.5063	2.6768	3.6302	2.8935	1.0834	1.7410		2.7994	3.7889	3.1740	2.1440	3.0299
C14	1.4524	2.0209	2.0360	3.9190	4.6921	4.1944	4.3393	2.4245	2.6693	3.3146	2.5398	2.6848	2.7994		1.0951	1.0867	1.5292	2.1196
H15	2.1334	2.4576	2.4015	4.6957	5.5735	4.8266	5.0081	2.6462	2.4620	3.5851	3.4666	3.6753	3.7889	1.0951		1.7495	2.1372	2.4107
H16	2.0748	2.9064	2.4030	4.1588	4.7971	4.3173	4.8049	3.3621	3.6305	4.1516	2.7777	2.4771	3.1740	1.0867	1.7495		2.1427	2.4007
C17	2.4661	2.6322	3.3413	2.5707	3.5003	2.8081	2.9060	1.4628	2.0407	2.0509	1.5304	2.1308	2.1440	1.5292	2.1372	2.1427		1.0945
H18	3.3760	3.6309	4.1343	2.7547	3.7232	2.5468	3.1994	2.1228	2.3679	2.4781	2.1343	2.4652	3.0299	2.1196	2.4107	2.4007	1.0945

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	112.994	N1	C14	H16	108.746
N1	C14	C17	111.578	H2	N1	H3	108.074
H2	N1	C14	109.604	H3	N1	C14	110.931
C4	C11	H12	108.685	C4	C11	H13	110.136
C4	C11	C17	114.284	H5	C4	H6	107.616
H5	C4	H7	106.850	H5	C4	C11	110.465
H6	C4	H7	107.930	H6	C4	C11	111.474
H7	C4	C11	112.277	N8	C17	C11	110.704
N8	C17	C14	108.233	N8	C17	H18	111.402
H9	N8	H10	106.767	H9	N8	C17	110.444
H10	N8	C17	111.463	C11	C17	C14	112.221
C11	C17	H18	107.638	H12	C11	H13	106.642
H12	C11	C17	107.769	H13	C11	C17	109.025
C14	C17	H18	106.599	H15	C14	H16	106.617
H15	C14	C17	107.906	H16	C14	C17	108.813

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.503
2	H	0.203
3	H	0.180
4	C	-0.243
5	H	0.096
6	H	0.082
7	H	0.078
8	N	-0.498
9	H	0.184
10	H	0.191
11	C	-0.156
12	H	0.086
13	H	0.114
14	C	0.011
15	H	0.064
16	H	0.087
17	C	-0.054
18	H	0.077

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

	x	y	z	Total
	0.149	1.329	1.327	1.884
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.026	0.260	0.970
y	0.260	-38.862	-0.349
z	0.970	-0.349	-41.026

Traceless
	x	y	z
x	3.918	0.260	0.970
y	0.260	-0.336	-0.349
z	0.970	-0.349	-3.582

Polar
3z²-r²	-7.165
x²-y²	2.836
xy	0.260
xz	0.970
yz	-0.349

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

	x	y	z
x	9.581	-0.010	0.135
y	-0.010	8.304	-0.067
z	0.135	-0.067	7.957

<r²> (average value of r²) Å²

<r²>	206.622
(<r²>)^1/2	14.374

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

using model chemistry: HF/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: HF/6-311G**

States and conformations

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