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	-267.592669
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	3393	0.34
2	A	3532	3388	2.89
3	A	3432	3292	2.43
4	A	3400	3262	21.80
5	A	3150	3022	18.57
6	A	3120	2993	32.06
7	A	3107	2980	24.32
8	A	3072	2948	49.18
9	A	3065	2941	3.06
10	A	3045	2922	24.70
11	A	2957	2837	88.53
12	A	2901	2783	111.99
13	A	1709	1639	34.74
14	A	1667	1599	57.54
15	A	1573	1509	3.40
16	A	1570	1506	10.72
17	A	1557	1493	6.47
18	A	1539	1476	6.56
19	A	1455	1396	11.41
20	A	1440	1382	6.49
21	A	1422	1364	5.13
22	A	1401	1345	7.52
23	A	1366	1310	2.51
24	A	1333	1279	1.92
25	A	1287	1235	3.65
26	A	1277	1225	4.14
27	A	1204	1155	7.50
28	A	1158	1111	9.55
29	A	1112	1067	1.34
30	A	1088	1044	7.76
31	A	1060	1017	5.55
32	A	1028	986	3.56
33	A	980	940	5.90
34	A	917	879	2.18
35	A	871	836	18.90
36	A	807	774	133.17
37	A	789	757	22.96
38	A	737	707	165.47
39	A	614	589	30.17
40	A	449	431	10.60
41	A	397	381	49.84
42	A	386	370	48.14
43	A	313	300	16.83
44	A	270	259	4.29
45	A	236	227	20.13
46	A	216	207	6.17
47	A	162	156	12.88
48	A	79	76	2.22

Unscaled Zero Point Vibrational Energy (zpe) 36891.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35393.3 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)