CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-267.577814
Energy at 298.15K	-267.592690
Nuclear repulsion energy	263.525926

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3537	3400	0.33
2	A	3532	3395	2.83
3	A	3432	3299	2.53
4	A	3401	3269	22.01
5	A	3150	3028	18.53
6	A	3119	2998	32.31
7	A	3107	2986	24.53
8	A	3072	2953	49.01
9	A	3065	2946	2.82
10	A	3045	2927	24.85
11	A	2957	2843	88.67
12	A	2901	2788	112.10
13	A	1709	1643	34.73
14	A	1667	1602	57.54
15	A	1573	1512	3.40
16	A	1570	1509	10.73
17	A	1557	1496	6.47
18	A	1539	1479	6.57
19	A	1455	1399	11.46
20	A	1440	1384	6.45
21	A	1422	1367	5.16
22	A	1401	1347	7.53
23	A	1366	1313	2.50
24	A	1333	1282	1.91
25	A	1287	1237	3.66
26	A	1277	1227	4.14
27	A	1204	1158	7.49
28	A	1158	1113	9.54
29	A	1112	1069	1.34
30	A	1088	1046	7.76
31	A	1060	1019	5.54
32	A	1028	988	3.56
33	A	980	942	5.91
34	A	917	881	2.17
35	A	871	837	19.02
36	A	807	776	133.14
37	A	789	758	22.92
38	A	737	709	165.40
39	A	614	590	30.16
40	A	449	432	10.58
41	A	397	382	49.70
42	A	386	371	48.23
43	A	313	300	16.82
44	A	270	259	4.29
45	A	236	227	20.11
46	A	216	208	6.17
47	A	162	156	12.87
48	A	79	76	2.22

Unscaled Zero Point Vibrational Energy (zpe) 36891.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 35460.5 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 B3PW91/3-21G

A	B	C
0.18605	0.07456	0.06531

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.876	-0.563	-0.718
H2	1.631	0.266	-1.273
H3	2.866	-0.802	-0.792
C4	-2.398	-0.284	-0.148
H5	-3.040	-1.095	-0.513
H6	-2.776	0.031	0.834
H7	-2.510	0.554	-0.847
N8	0.082	1.481	-0.270
H9	0.537	2.260	0.216
H10	-0.838	1.774	-0.604
C11	-0.938	-0.760	-0.050
H12	-0.898	-1.667	0.567
H13	-0.528	-1.015	-1.032
C14	1.442	-0.297	0.660
H15	2.068	0.433	1.215
H16	1.429	-1.227	1.243
C17	0.010	0.270	0.586
H18	-0.339	0.483	1.614

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0271	1.0213	4.3208	4.9488	4.9390	4.5275	2.7558	3.2602	3.5830	2.8983	3.2503	2.4659	1.4685	2.1828	2.1180	2.4237	3.3821
H2	1.0271		1.7021	4.2194	4.9244	4.8898	4.1728	2.2093	2.7179	2.9694	3.0242	3.6770	2.5221	2.0219	2.5313	2.9326	2.4664	3.5021
H3	1.0213	1.7021		5.3285	5.9197	5.9296	5.5444	3.6378	3.9763	4.5155	3.8753	4.0939	3.4089	2.0949	2.4877	2.5267	3.3471	4.2087
C4	4.3208	4.2194	5.3285		1.0966	1.0981	1.0974	3.0470	3.9016	2.6230	1.5391	2.1624	2.1936	3.9246	4.7246	4.1804	2.5781	2.8165
H5	4.9488	4.9244	5.9197	1.0966		1.7754	1.7641	4.0552	4.9582	3.6181	2.1787	2.4666	2.5662	4.7014	5.6050	4.8039	3.5178	3.7827
H6	4.9390	4.8898	5.9296	1.0981	1.7754		1.7807	3.3892	4.0402	2.9765	2.1872	2.5458	3.1023	4.2340	4.8752	4.4081	2.8067	2.5976
H7	4.5275	4.1728	5.5444	1.0974	1.7641	1.7807		2.8130	3.6507	2.0844	2.1985	3.0879	2.5343	4.3147	5.0227	4.8022	2.9133	3.2828
N8	2.7558	2.2093	3.6378	3.0470	4.0552	3.3892	2.8130		1.0244	1.0217	2.4717	3.4020	2.6800	2.4240	2.6918	3.3819	1.4848	2.1733
H9	3.2602	2.7179	3.9763	3.9016	4.9582	4.0402	3.6507	1.0244		1.6731	3.3708	4.1957	3.6625	2.7481	2.5837	3.7424	2.0913	2.4247
H10	3.5830	2.9694	4.5155	2.6230	3.6181	2.9765	2.0844	1.0217	1.6731		2.5955	3.6358	2.8386	3.3295	3.6810	4.1902	2.0970	2.6143
C11	2.8983	3.0242	3.8753	1.5391	2.1787	2.1872	2.1985	2.4717	3.3708	2.5955		1.0985	1.0938	2.5262	3.4725	2.7375	1.5372	2.1613
H12	3.2503	3.6770	4.0939	2.1624	2.4666	2.5458	3.0879	3.4020	4.1957	3.6358	1.0985		1.7661	2.7133	3.6918	2.4631	2.1396	2.4559
H13	2.4659	2.5221	3.4089	2.1936	2.5662	3.1023	2.5343	2.6800	3.6625	2.8386	1.0938	1.7661		2.6941	3.7261	3.0085	2.1348	3.0461
C14	1.4685	2.0219	2.0949	3.9246	4.7014	4.2340	4.3147	2.4240	2.7481	3.3295	2.5262	2.7133	2.6941		1.1106	1.0977	1.5421	2.1664
H15	2.1828	2.5313	2.4877	4.7246	5.6050	4.8752	5.0227	2.6918	2.5837	3.6810	3.4725	3.6918	3.7261	1.1106		1.7791	2.1582	2.4410
H16	2.1180	2.9326	2.5267	4.1804	4.8039	4.4081	4.8022	3.3819	3.7424	4.1902	2.7375	2.4631	3.0085	1.0977	1.7791		2.1649	2.4880
C17	2.4237	2.4664	3.3471	2.5781	3.5178	2.8067	2.9133	1.4848	2.0913	2.0970	1.5372	2.1396	2.1348	1.5421	2.1582	2.1649		1.1065
H18	3.3821	3.5021	4.2087	2.8165	3.7827	2.5976	3.2828	2.1733	2.4247	2.6143	2.1613	2.4559	3.0461	2.1664	2.4410	2.4880	1.1065

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	114.924	N1	C14	H16	110.407
N1	C14	C17	107.207	H2	N1	H3	112.394
H2	N1	C14	106.894	H3	N1	C14	113.358
C4	C11	H12	108.993	C4	C11	H13	111.735
C4	C11	C17	113.867	H5	C4	H6	107.988
H5	C4	H7	107.038	H5	C4	C11	110.382
H6	C4	H7	108.402	H6	C4	C11	110.959
H7	C4	C11	111.908	N8	C17	C11	109.736
N8	C17	C14	106.403	N8	C17	H18	113.198
H9	N8	H10	109.706	H9	N8	C17	111.589
H10	N8	C17	112.252	C11	C17	C14	110.249
C11	C17	H18	108.582	H12	C11	H13	107.334
H12	C11	C17	107.364	H13	C11	C17	107.263
C14	C17	H18	108.647	H15	C14	H16	107.346
H15	C14	C17	107.789	H16	C14	C17	109.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.701
2	H	0.299
3	H	0.270
4	C	-0.632
5	H	0.216
6	H	0.203
7	H	0.196
8	N	-0.691
9	H	0.279
10	H	0.291
11	C	-0.399
12	H	0.208
13	H	0.250
14	C	-0.223
15	H	0.162
16	H	0.207
17	C	-0.116
18	H	0.183

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

	x	y	z	Total
	-0.131	1.673	1.120	2.018
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.524	0.151	0.748
y	0.151	-37.431	-0.607
z	0.748	-0.607	-40.052

Traceless
	x	y	z
x	3.217	0.151	0.748
y	0.151	0.358	-0.607
z	0.748	-0.607	-3.574

Polar
3z²-r²	-7.149
x²-y²	1.906
xy	0.151
xz	0.748
yz	-0.607

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	202.080
(<r²>)^1/2	14.215

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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