CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-269.068265
Energy at 298.15K	-269.083063
Nuclear repulsion energy	263.253147

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3463	2.31
2	A	3610	3460	0.34
3	A	3519	3373	1.74
4	A	3514	3368	7.00
5	A	3133	3003	39.70
6	A	3126	2996	35.64
7	A	3107	2978	12.03
8	A	3065	2938	56.45
9	A	3060	2933	6.44
10	A	3042	2915	29.13
11	A	2942	2820	119.17
12	A	2920	2799	78.19
13	A	1662	1593	39.51
14	A	1643	1574	48.61
15	A	1522	1458	4.63
16	A	1515	1452	7.83
17	A	1507	1444	4.46
18	A	1487	1426	2.27
19	A	1436	1376	1.97
20	A	1431	1371	11.16
21	A	1419	1360	2.64
22	A	1394	1336	13.98
23	A	1346	1290	1.52
24	A	1307	1253	0.96
25	A	1289	1236	2.31
26	A	1265	1212	1.66
27	A	1196	1146	4.96
28	A	1162	1114	7.10
29	A	1115	1068	2.61
30	A	1077	1032	5.78
31	A	1071	1026	1.27
32	A	1017	975	1.44
33	A	985	944	23.03
34	A	931	892	22.20
35	A	914	876	55.80
36	A	865	829	156.08
37	A	821	787	27.39
38	A	767	735	1.47
39	A	624	598	19.52
40	A	447	428	5.78
41	A	384	368	5.64
42	A	343	329	45.03
43	A	284	273	35.87
44	A	274	262	23.12
45	A	237	227	9.02
46	A	215	206	3.10
47	A	146	140	6.60
48	A	86	82	0.99

Unscaled Zero Point Vibrational Energy (zpe) 36916.2 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 35380.5 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 B3PW91/6-31G**

A	B	C
0.18802	0.07349	0.06363

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.945	-0.622	-0.656
H2	1.803	0.163	-1.287
H3	2.942	-0.803	-0.609
C4	-2.409	-0.327	-0.118
H5	-3.043	-1.153	-0.456
H6	-2.777	-0.012	0.866
H7	-2.574	0.499	-0.819
N8	0.035	1.488	-0.326
H9	0.515	2.242	0.160
H10	-0.907	1.823	-0.503
C11	-0.944	-0.756	-0.061
H12	-0.858	-1.660	0.556
H13	-0.582	-1.028	-1.057
C14	1.435	-0.230	0.650
H15	2.037	0.552	1.155
H16	1.439	-1.101	1.318
C17	0.000	0.296	0.528
H18	-0.348	0.522	1.554

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0174	1.0146	4.3966	5.0199	4.9980	4.6582	2.8656	3.3033	3.7594	2.9523	3.2251	2.5907	1.4558	2.1606	2.0937	2.4547	3.3844
H2	1.0174		1.6404	4.3986	5.0898	5.0636	4.4143	2.4099	2.8415	3.2732	3.1456	3.7150	2.6762	2.0106	2.4845	2.9188	2.5620	3.5824
H3	1.0146	1.6404		5.3943	5.9970	5.9585	5.6710	3.7126	3.9691	4.6606	3.9245	4.0657	3.5597	2.0454	2.4018	2.4622	3.3397	4.1550
C4	4.3966	4.3986	5.3943		1.0946	1.0967	1.0962	3.0516	3.9021	2.6507	1.5277	2.1529	2.1701	3.9215	4.7077	4.1795	2.5713	2.7865
H5	5.0199	5.0898	5.9970	1.0946		1.7667	1.7557	4.0580	4.9561	3.6632	2.1727	2.4607	2.5360	4.7046	5.5957	4.8210	3.5116	3.7563
H6	4.9980	5.0636	5.9585	1.0967	1.7667		1.7719	3.4023	4.0511	2.9553	2.1845	2.5482	3.0896	4.2233	4.8554	4.3776	2.8144	2.5799
H7	4.6582	4.4143	5.6710	1.0962	1.7557	1.7719		2.8327	3.6785	2.1511	2.1926	3.0813	2.5211	4.3313	5.0157	4.8196	2.9124	3.2532
N8	2.8656	2.4099	3.7126	3.0516	4.0580	3.4023	2.8327		1.0167	1.0150	2.4632	3.3892	2.6926	2.4220	2.6609	3.3733	1.4678	2.1487
H9	3.3033	2.8415	3.9691	3.9021	4.9561	4.0511	3.6785	1.0167		1.6239	3.3414	4.1550	3.6576	2.6824	2.4826	3.6561	2.0465	2.3765
H10	3.7594	3.2732	4.6606	2.6507	3.6632	2.9553	2.1511	1.0150	1.6239		2.6169	3.6402	2.9224	3.3209	3.6101	4.1674	2.0542	2.4974
C11	2.9523	3.1456	3.9245	1.5277	2.1727	2.1845	2.1926	2.4632	3.3414	2.6169		1.0971	1.0943	2.5383	3.4751	2.7746	1.5314	2.1441
H12	3.2251	3.7150	4.0657	2.1529	2.4607	2.5482	3.0813	3.3892	4.1550	3.6402	1.0971		1.7539	2.7045	3.6924	2.4842	2.1357	2.4530
H13	2.5907	2.6762	3.5597	2.1701	2.5360	3.0896	2.5211	2.6926	3.6576	2.9224	1.0943	1.7539		2.7610	3.7754	3.1200	2.1462	3.0460
C14	1.4558	2.0106	2.0454	3.9215	4.7046	4.2233	4.3313	2.4220	2.6824	3.3209	2.5383	2.7045	2.7610		1.1083	1.0979	1.5329	2.1366
H15	2.1606	2.4845	2.4018	4.7077	5.5957	4.8554	5.0157	2.6609	2.4826	3.6101	3.4751	3.6924	3.7754	1.1083		1.7650	2.1463	2.4189
H16	2.0937	2.9188	2.4622	4.1795	4.8210	4.3776	4.8196	3.3733	3.6561	4.1674	2.7746	2.4842	3.1200	1.0979	1.7650		2.1547	2.4256
C17	2.4547	2.5620	3.3397	2.5713	3.5116	2.8144	2.9124	1.4678	2.0465	2.0542	1.5314	2.1357	2.1462	1.5329	2.1463	2.1547		1.1071
H18	3.3844	3.5824	4.1550	2.7865	3.7563	2.5799	3.2532	2.1487	2.3765	2.4974	2.1441	2.4530	3.0460	2.1366	2.4189	2.4256	1.1071

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	114.157	N1	C14	H16	109.347
N1	C14	C17	110.411	H2	N1	H3	107.667
H2	N1	C14	107.451	H3	N1	C14	110.514
C4	C11	H12	109.109	C4	C11	H13	110.628
C4	C11	C17	114.391	H5	C4	H6	107.457
H5	C4	H7	106.531	H5	C4	C11	110.816
H6	C4	H7	107.809	H6	C4	C11	111.634
H7	C4	C11	112.326	N8	C17	C11	110.413
N8	C17	C14	107.621	N8	C17	H18	112.372
H9	N8	H10	106.124	H9	N8	C17	109.573
H10	N8	C17	110.330	C11	C17	C14	111.862
C11	C17	H18	107.615	H12	C11	H13	106.325
H12	C11	C17	107.537	H13	C11	C17	108.501
C14	C17	H18	106.957	H15	C14	H16	106.262
H15	C14	C17	107.621	H16	C14	C17	108.854

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.637
2	H	0.271
3	H	0.251
4	C	-0.404
5	H	0.133
6	H	0.123
7	H	0.121
8	N	-0.640
9	H	0.253
10	H	0.259
11	C	-0.210
12	H	0.119
13	H	0.152
14	C	-0.088
15	H	0.084
16	H	0.121
17	C	0.001
18	H	0.093

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

	x	y	z	Total
	0.029	1.486	1.196	1.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.126	0.418	0.774
y	0.418	-38.071	-0.348
z	0.774	-0.348	-40.361

Traceless
	x	y	z
x	4.090	0.418	0.774
y	0.418	-0.327	-0.348
z	0.774	-0.348	-3.762

Polar
3z²-r²	-7.524
x²-y²	2.945
xy	0.418
xz	0.774
yz	-0.348

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>	204.910
(<r²>)^1/2	14.315

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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