CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-267.304260
Energy at 298.15K	-267.319055
Nuclear repulsion energy	262.290043

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3399	3368	0.53
2	A	3386	3355	1.20
3	A	3295	3265	6.32
4	A	3231	3201	37.76
5	A	3066	3038	22.75
6	A	3047	3019	30.65
7	A	3029	3002	21.06
8	A	2993	2966	41.97
9	A	2986	2959	12.13
10	A	2970	2943	24.30
11	A	2873	2847	87.01
12	A	2803	2778	124.15
13	A	1658	1643	28.31
14	A	1619	1604	56.39
15	A	1531	1517	7.76
16	A	1527	1513	5.80
17	A	1515	1501	6.12
18	A	1498	1484	5.64
19	A	1411	1398	9.57
20	A	1394	1382	7.62
21	A	1379	1366	4.73
22	A	1356	1343	7.28
23	A	1322	1310	3.28
24	A	1294	1282	2.06
25	A	1253	1241	6.64
26	A	1238	1227	1.27
27	A	1170	1159	7.71
28	A	1121	1111	8.37
29	A	1084	1074	1.59
30	A	1062	1052	7.22
31	A	1034	1024	4.56
32	A	1001	992	4.78
33	A	952	943	5.35
34	A	895	887	2.76
35	A	854	846	21.64
36	A	797	790	108.69
37	A	774	767	38.03
38	A	725	719	119.12
39	A	600	595	23.23
40	A	443	439	20.40
41	A	398	394	89.91
42	A	382	379	11.45
43	A	312	309	14.07
44	A	275	272	8.12
45	A	241	239	17.46
46	A	214	212	6.50
47	A	163	162	12.48
48	A	81	80	2.46

Unscaled Zero Point Vibrational Energy (zpe) 35825.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35499.1 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 PBEPBE/3-21G

A	B	C
0.18393	0.07415	0.06515

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.864	-0.563	-0.741
H2	1.592	0.299	-1.260
H3	2.877	-0.747	-0.822
C4	-2.403	-0.275	-0.160
H5	-3.054	-1.088	-0.526
H6	-2.791	0.059	0.821
H7	-2.497	0.563	-0.876
N8	0.092	1.482	-0.269
H9	0.538	2.265	0.243
H10	-0.850	1.780	-0.575
C11	-0.943	-0.766	-0.038
H12	-0.917	-1.673	0.597
H13	-0.514	-1.037	-1.017
C14	1.454	-0.309	0.659
H15	2.088	0.423	1.223
H16	1.443	-1.251	1.239
C17	0.014	0.265	0.601
H18	-0.332	0.481	1.640

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0420	1.0333	4.3158	4.9507	4.9494	4.5052	2.7462	3.2740	3.5885	2.9008	3.2795	2.4405	1.4806	2.2085	2.1376	2.4308	3.4021
H2	1.0420		1.7141	4.1832	4.9038	4.8583	4.1149	2.1524	2.6900	2.9369	3.0091	3.6920	2.5056	2.0183	2.5356	2.9445	2.4409	3.4848
H3	1.0333	1.7141		5.3425	5.9486	5.9568	5.5313	3.6102	3.9598	4.5097	3.9000	4.1554	3.4092	2.1007	2.4850	2.5609	3.3543	4.2268
C4	4.3158	4.1832	5.3425		1.1044	1.1062	1.1058	3.0528	3.9062	2.6084	1.5453	2.1759	2.2097	3.9430	4.7508	4.2072	2.5906	2.8459
H5	4.9507	4.9038	5.9486	1.1044		1.7886	1.7767	4.0699	4.9732	3.6169	2.1908	2.4841	2.5875	4.7261	5.6381	4.8340	3.5376	3.8163
H6	4.9494	4.8583	5.9568	1.1062	1.7886		1.7944	3.3948	4.0352	2.9457	2.1987	2.5617	3.1246	4.2644	4.9098	4.4522	2.8213	2.6267
H7	4.5052	4.1149	5.5313	1.1058	1.7767	1.7944		2.8127	3.6545	2.0695	2.2093	3.1080	2.5508	4.3269	5.0443	4.8251	2.9278	3.3200
N8	2.7462	2.1524	3.6102	3.0528	4.0699	3.3948	2.8127		1.0365	1.0337	2.4852	3.4231	2.6958	2.4339	2.7081	3.4013	1.4978	2.1966
H9	3.2740	2.6900	3.9598	3.9062	4.9732	4.0352	3.6545	1.0365		1.6820	3.3848	4.2126	3.6867	2.7635	2.5995	3.7649	2.0979	2.4270
H10	3.5885	2.9369	4.5097	2.6084	3.6169	2.9457	2.0695	1.0337	1.6820		2.6033	3.6462	2.8703	3.3454	3.7020	4.2109	2.1029	2.6191
C11	2.9008	3.0091	3.9000	1.5453	2.1908	2.1987	2.2093	2.4852	3.3848	2.6033		1.1068	1.1026	2.5377	3.4917	2.7491	1.5451	2.1775
H12	3.2795	3.6920	4.1554	2.1759	2.4841	2.5617	3.1080	3.4231	4.2126	3.6462	1.1068		1.7805	2.7360	3.7171	2.4819	2.1500	2.4633
H13	2.4405	2.5056	3.4092	2.2097	2.5875	3.1246	2.5508	2.6958	3.6867	2.8703	1.1026	1.7805		2.6855	3.7309	2.9938	2.1428	3.0646
C14	1.4806	2.0183	2.1007	3.9430	4.7261	4.2644	4.3269	2.4339	2.7635	3.3454	2.5377	2.7360	2.6855		1.1207	1.1063	1.5515	2.1846
H15	2.2085	2.5356	2.4850	4.7508	5.6381	4.9098	5.0443	2.7081	2.5995	3.7020	3.4917	3.7171	3.7309	1.1207		1.7944	2.1714	2.4561
H16	2.1376	2.9445	2.5609	4.2072	4.8340	4.4522	4.8251	3.4013	3.7649	4.2109	2.7491	2.4819	2.9938	1.1063	1.7944		2.1792	2.5119
C17	2.4308	2.4409	3.3543	2.5906	3.5376	2.8213	2.9278	1.4978	2.0979	2.1029	1.5451	2.1500	2.1428	1.5515	2.1714	2.1792		1.1153
H18	3.4021	3.4848	4.2268	2.8459	3.8163	2.6267	3.3200	2.1966	2.4270	2.6191	2.1775	2.4633	3.0646	2.1846	2.4561	2.5119	1.1153

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	115.514	N1	C14	H16	110.612
N1	C14	C17	106.564	H2	N1	H3	111.371
H2	N1	C14	104.944	H3	N1	C14	112.140
C4	C11	H12	109.140	C4	C11	H13	112.048
C4	C11	C17	113.920	H5	C4	H6	108.013
H5	C4	H7	107.006	H5	C4	C11	110.441
H6	C4	H7	108.432	H6	C4	C11	110.958
H7	C4	C11	111.828	N8	C17	C11	109.507
N8	C17	C14	105.900	N8	C17	H18	113.600
H9	N8	H10	108.678	H9	N8	C17	110.427
H10	N8	C17	111.003	C11	C17	C14	110.075
C11	C17	H18	108.796	H12	C11	H13	107.385
H12	C11	C17	107.174	H13	C11	C17	106.866
C14	C17	H18	108.912	H15	C14	H16	107.369
H15	C14	C17	107.608	H16	C14	C17	109.003

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.652
2	H	0.282
3	H	0.256
4	C	-0.613
5	H	0.209
6	H	0.195
7	H	0.190
8	N	-0.640
9	H	0.266
10	H	0.278
11	C	-0.379
12	H	0.199
13	H	0.238
14	C	-0.229
15	H	0.152
16	H	0.199
17	C	-0.124
18	H	0.173

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

	x	y	z	Total
	-0.203	1.768	1.142	2.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.834	0.280	0.724
y	0.280	-37.657	-0.579
z	0.724	-0.579	-40.468

Traceless
	x	y	z
x	3.228	0.280	0.724
y	0.280	0.494	-0.579
z	0.724	-0.579	-3.722

Polar
3z²-r²	-7.444
x²-y²	1.823
xy	0.280
xz	0.724
yz	-0.579

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

	x	y	z
x	9.377	-0.065	0.155
y	-0.065	7.827	-0.088
z	0.155	-0.088	7.586

<r²> (average value of r²) Å²

<r²>	203.216
(<r²>)^1/2	14.255

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

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