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	-269.045003
Energy at 298.15K	-269.059804
Nuclear repulsion energy	263.111487

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	3588	3433	1.74
2	A	3585	3430	0.19
3	A	3494	3343	1.63
4	A	3493	3341	6.77
5	A	3135	2999	39.98
6	A	3126	2991	37.12
7	A	3107	2972	14.92
8	A	3071	2938	56.69
9	A	3063	2931	7.38
10	A	3046	2914	29.74
11	A	2943	2816	124.98
12	A	2921	2795	80.13
13	A	1694	1621	40.76
14	A	1675	1602	49.03
15	A	1538	1471	4.42
16	A	1534	1467	8.36
17	A	1524	1458	4.77
18	A	1504	1439	2.44
19	A	1447	1384	1.85
20	A	1443	1380	11.80
21	A	1434	1372	2.27
22	A	1404	1343	14.28
23	A	1357	1298	1.76
24	A	1317	1260	0.97
25	A	1300	1244	2.31
26	A	1275	1219	1.51
27	A	1205	1153	5.45
28	A	1168	1117	7.85
29	A	1121	1073	2.07
30	A	1085	1038	5.50
31	A	1076	1029	2.00
32	A	1024	980	1.14
33	A	993	950	30.37
34	A	939	898	41.19
35	A	929	889	50.28
36	A	879	841	149.10
37	A	827	791	21.61
38	A	771	738	0.94
39	A	626	599	19.54
40	A	446	427	6.02
41	A	385	368	6.48
42	A	345	330	47.13
43	A	284	272	37.27
44	A	278	266	23.99
45	A	238	228	9.55
46	A	215	205	3.22
47	A	146	139	6.44
48	A	85	81	0.99

Unscaled Zero Point Vibrational Energy (zpe) 37039.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35435.5 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
0.18778	0.07344	0.06354

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	1.946	-0.627	-0.653
H2	1.808	0.157	-1.288
H3	2.945	-0.806	-0.601
C4	-2.411	-0.329	-0.115
H5	-3.044	-1.157	-0.451
H6	-2.775	-0.016	0.873
H7	-2.580	0.499	-0.814
N8	0.036	1.490	-0.329
H9	0.517	2.243	0.160
H10	-0.907	1.826	-0.504
C11	-0.944	-0.755	-0.064
H12	-0.855	-1.662	0.549
H13	-0.586	-1.023	-1.064
C14	1.435	-0.227	0.651
H15	2.038	0.557	1.152
H16	1.439	-1.097	1.322
C17	-0.000	0.297	0.526
H18	-0.351	0.526	1.552

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0187	1.0164	4.3997	5.0222	4.9984	4.6669	2.8692	3.3072	3.7656	2.9518	3.2184	2.5955	1.4565	2.1609	2.0927	2.4558	3.3860
H2	1.0187		1.6411	4.4057	5.0963	5.0695	4.4270	2.4154	2.8482	3.2821	3.1470	3.7114	2.6786	2.0121	2.4839	2.9197	2.5654	3.5864
H3	1.0164	1.6411		5.3987	6.0013	5.9590	5.6813	3.7157	3.9712	4.6666	3.9259	4.0610	3.5678	2.0454	2.3993	2.4601	3.3409	4.1560
C4	4.3997	4.4057	5.3987		1.0958	1.0978	1.0972	3.0564	3.9066	2.6564	1.5284	2.1535	2.1704	3.9221	4.7092	4.1802	2.5714	2.7835
H5	5.0222	5.0963	6.0013	1.0958		1.7688	1.7580	4.0634	4.9615	3.6702	2.1734	2.4598	2.5368	4.7054	5.5979	4.8218	3.5123	3.7545
H6	4.9984	5.0695	5.9590	1.0978	1.7688		1.7739	3.4078	4.0553	2.9622	2.1855	2.5494	3.0908	4.2205	4.8543	4.3733	2.8134	2.5743
H7	4.6669	4.4270	5.6813	1.0972	1.7580	1.7739		2.8393	3.6852	2.1577	2.1942	3.0831	2.5211	4.3352	5.0193	4.8234	2.9143	3.2502
N8	2.8692	2.4154	3.7157	3.0564	4.0634	3.4078	2.8393		1.0184	1.0166	2.4640	3.3908	2.6909	2.4221	2.6592	3.3744	1.4686	2.1489
H9	3.3072	2.8482	3.9712	3.9066	4.9615	4.0553	3.6852	1.0184		1.6254	3.3426	4.1567	3.6577	2.6808	2.4779	3.6546	2.0468	2.3750
H10	3.7656	3.2821	4.6666	2.6564	3.6702	2.9622	2.1577	1.0166	1.6254		2.6189	3.6436	2.9213	3.3220	3.6090	4.1693	2.0548	2.4950
C11	2.9518	3.1470	3.9259	1.5284	2.1734	2.1855	2.1942	2.4640	3.3426	2.6189		1.0980	1.0949	2.5391	3.4771	2.7778	1.5315	2.1452
H12	3.2184	3.7114	4.0610	2.1535	2.4598	2.5494	3.0831	3.3908	4.1567	3.6436	1.0980		1.7555	2.7033	3.6947	2.4853	2.1367	2.4579
H13	2.5955	2.6786	3.5678	2.1704	2.5368	3.0908	2.5211	2.6909	3.6577	2.9213	1.0949	1.7555		2.7671	3.7804	3.1304	2.1477	3.0484
C14	1.4565	2.0121	2.0454	3.9221	4.7054	4.2205	4.3352	2.4221	2.6808	3.3220	2.5391	2.7033	2.7671		1.1092	1.0983	1.5328	2.1372
H15	2.1609	2.4839	2.3993	4.7092	5.5979	4.8543	5.0193	2.6592	2.4779	3.6090	3.4771	3.6947	3.7804	1.1092		1.7671	2.1477	2.4222
H16	2.0927	2.9197	2.4601	4.1802	4.8218	4.3733	4.8234	3.3744	3.6546	4.1693	2.7778	2.4853	3.1304	1.0983	1.7671		2.1558	2.4269
C17	2.4558	2.5654	3.3409	2.5714	3.5123	2.8134	2.9143	1.4686	2.0468	2.0548	1.5315	2.1367	2.1477	1.5328	2.1477	2.1558		1.1077
H18	3.3860	3.5864	4.1560	2.7835	3.7545	2.5743	3.2502	2.1489	2.3750	2.4950	2.1452	2.4579	3.0484	2.1372	2.4222	2.4269	1.1077

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	114.071	N1	C14	H16	109.191
N1	C14	C17	110.450	H2	N1	H3	107.496
H2	N1	C14	107.443	H3	N1	C14	110.345
C4	C11	H12	109.062	C4	C11	H13	110.572
C4	C11	C17	114.361	H5	C4	H6	107.476
H5	C4	H7	106.577	H5	C4	C11	110.759
H6	C4	H7	107.833	H6	C4	C11	111.598
H7	C4	C11	112.336	N8	C17	C11	110.419
N8	C17	C14	107.585	N8	C17	H18	112.292
H9	N8	H10	106.015	H9	N8	C17	109.434
H10	N8	C17	110.219	C11	C17	C14	111.911
C11	C17	H18	107.663	H12	C11	H13	106.366
H12	C11	C17	107.560	H13	C11	C17	108.578
C14	C17	H18	106.971	H15	C14	H16	106.352
H15	C14	C17	107.681	H16	C14	C17	108.918

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	N	-0.755	-0.975
2	H	0.332	0.366
3	H	0.310	0.379
4	C	-0.526	-0.335
5	H	0.173	0.083
6	H	0.161	0.075
7	H	0.160	0.083
8	N	-0.765	-0.939
9	H	0.311	0.361
10	H	0.321	0.352
11	C	-0.290	0.157
12	H	0.157	-0.020
13	H	0.193	0.023
14	C	-0.172	0.222
15	H	0.122	-0.023
16	H	0.159	0.014
17	C	-0.019	0.232
18	H	0.129	-0.052

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

	x	y	z	Total
	0.034	1.531	1.249	1.976
CHELPG
AIM
ESP	0.065	1.561	1.243	1.996

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.079	0.459	0.811
y	0.459	-38.121	-0.333
z	0.811	-0.333	-40.430

Traceless
	x	y	z
x	4.197	0.459	0.811
y	0.459	-0.366	-0.333
z	0.811	-0.333	-3.830

Polar
3z²-r²	-7.661
x²-y²	3.042
xy	0.459
xz	0.811
yz	-0.333

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>	205.129
(<r²>)^1/2	14.322

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)