CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-269.170294
Energy at 298.15K	-269.185046
Nuclear repulsion energy	262.436272

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3451	2.11
2	A	3572	3447	0.25
3	A	3493	3371	3.97
4	A	3492	3370	1.27
5	A	3107	2998	41.51
6	A	3098	2989	37.07
7	A	3079	2971	12.31
8	A	3043	2936	53.72
9	A	3036	2930	6.55
10	A	3025	2919	26.36
11	A	2925	2822	118.27
12	A	2907	2805	59.11
13	A	1655	1597	32.98
14	A	1639	1581	39.83
15	A	1511	1458	3.94
16	A	1508	1455	5.45
17	A	1500	1448	3.14
18	A	1480	1429	1.08
19	A	1429	1379	12.37
20	A	1426	1376	1.95
21	A	1411	1361	0.63
22	A	1387	1339	12.97
23	A	1346	1298	2.83
24	A	1304	1258	0.95
25	A	1288	1243	2.29
26	A	1263	1219	1.62
27	A	1193	1151	4.52
28	A	1151	1111	6.16
29	A	1104	1065	1.77
30	A	1074	1037	4.81
31	A	1057	1020	2.19
32	A	1011	976	1.05
33	A	976	942	22.44
34	A	921	889	21.55
35	A	912	880	53.84
36	A	859	829	130.42
37	A	815	786	19.05
38	A	765	738	1.81
39	A	618	596	16.62
40	A	443	427	4.72
41	A	379	365	3.18
42	A	334	323	27.21
43	A	275	265	33.23
44	A	269	260	23.59
45	A	234	226	10.07
46	A	218	210	2.71
47	A	144	139	4.84
48	A	84	81	0.94

Unscaled Zero Point Vibrational Energy (zpe) 36665.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35382.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.18702	0.07287	0.06299

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.963	-0.626	-0.650
H2	1.852	0.159	-1.286
H3	2.956	-0.824	-0.583
C4	-2.419	-0.334	-0.112
H5	-3.051	-1.157	-0.460
H6	-2.780	-0.036	0.879
H7	-2.589	0.504	-0.797
N8	0.028	1.496	-0.331
H9	0.519	2.245	0.151
H10	-0.913	1.838	-0.493
C11	-0.947	-0.759	-0.071
H12	-0.854	-1.667	0.537
H13	-0.596	-1.020	-1.073
C14	1.436	-0.224	0.654
H15	2.034	0.562	1.155
H16	1.441	-1.092	1.325
C17	-0.003	0.296	0.523
H18	-0.356	0.523	1.546

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0163	1.0144	4.4241	5.0458	5.0178	4.6925	2.8901	3.3121	3.7911	2.9700	3.2288	2.6233	1.4627	2.1617	2.0950	2.4684	3.3942
H2	1.0163		1.6361	4.4567	5.1440	5.1166	4.4815	2.4556	2.8625	3.3316	3.1868	3.7388	2.7256	2.0203	2.4799	2.9237	2.5950	3.6095
H3	1.0144	1.6361		5.4170	6.0173	5.9710	5.7055	3.7445	3.9869	4.6976	3.9367	4.0590	3.5905	2.0493	2.4062	2.4508	3.3517	4.1610
C4	4.4241	4.4567	5.4170		1.0945	1.0965	1.0959	3.0636	3.9178	2.6703	1.5322	2.1558	2.1714	3.9318	4.7154	4.1874	2.5760	2.7822
H5	5.0458	5.1440	6.0173	1.0945		1.7674	1.7572	4.0670	4.9690	3.6803	2.1766	2.4662	2.5345	4.7167	5.6054	4.8339	3.5169	3.7564
H6	5.0178	5.1166	5.9710	1.0965	1.7674		1.7713	3.4196	4.0753	2.9792	2.1872	2.5473	3.0899	4.2259	4.8584	4.3734	2.8187	2.5752
H7	4.6925	4.4815	5.7055	1.0959	1.7572	1.7713		2.8374	3.6861	2.1634	2.1953	3.0831	2.5240	4.3402	5.0185	4.8259	2.9108	3.2371
N8	2.8901	2.4556	3.7445	3.0636	4.0670	3.4196	2.8374		1.0164	1.0145	2.4710	3.3970	2.6967	2.4314	2.6655	3.3819	1.4733	2.1492
H9	3.3121	2.8625	3.9869	3.9178	4.9690	4.0753	3.6861	1.0164		1.6221	3.3496	4.1635	3.6603	2.6808	2.4768	3.6551	2.0510	2.3824
H10	3.7911	3.3316	4.6976	2.6703	3.6803	2.9792	2.1634	1.0145	1.6221		2.6316	3.6541	2.9337	3.3297	3.6099	4.1752	2.0587	2.4898
C11	2.9700	3.1868	3.9367	1.5322	2.1766	2.1872	2.1953	2.4710	3.3496	2.6316		1.0967	1.0935	2.5478	3.4832	2.7857	1.5353	2.1464
H12	3.2288	3.7388	4.0590	2.1558	2.4662	2.5473	3.0831	3.3970	4.1635	3.6541	1.0967		1.7542	2.7094	3.6998	2.4932	2.1398	2.4622
H13	2.6233	2.7256	3.5905	2.1714	2.5345	3.0899	2.5240	2.6967	3.6603	2.9337	1.0935	1.7542		2.7830	3.7921	3.1468	2.1519	3.0491
C14	1.4627	2.0203	2.0493	3.9318	4.7167	4.2259	4.3402	2.4314	2.6808	3.3297	2.5478	2.7094	2.7830		1.1069	1.0972	1.5360	2.1365
H15	2.1617	2.4799	2.4062	4.7154	5.6054	4.8584	5.0185	2.6655	2.4768	3.6099	3.4832	3.6998	3.7921	1.1069		1.7651	2.1494	2.4221
H16	2.0950	2.9237	2.4508	4.1874	4.8339	4.3734	4.8259	3.3819	3.6551	4.1752	2.7857	2.4932	3.1468	1.0972	1.7651		2.1576	2.4257
C17	2.4684	2.5950	3.3517	2.5760	3.5169	2.8187	2.9108	1.4733	2.0510	2.0587	1.5353	2.1398	2.1519	1.5360	2.1494	2.1576		1.1056
H18	3.3942	3.6095	4.1610	2.7822	3.7564	2.5752	3.2371	2.1492	2.3824	2.4898	2.1464	2.4622	3.0491	2.1365	2.4221	2.4257	1.1056

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	113.829	N1	C14	H16	109.005
N1	C14	C17	110.779	H2	N1	H3	107.356
H2	N1	C14	107.803	H3	N1	C14	110.330
C4	C11	H12	109.049	C4	C11	H13	110.462
C4	C11	C17	114.232	H5	C4	H6	107.542
H5	C4	H7	106.688	H5	C4	C11	110.814
H6	C4	H7	107.784	H6	C4	C11	111.535
H7	C4	C11	112.228	N8	C17	C11	110.414
N8	C17	C14	107.778	N8	C17	H18	112.102
H9	N8	H10	106.016	H9	N8	C17	109.565
H10	N8	C17	110.321	C11	C17	C14	112.105
C11	C17	H18	107.615	H12	C11	H13	106.433
H12	C11	C17	107.615	H13	C11	C17	108.726
C14	C17	H18	106.822	H15	C14	H16	106.417
H15	C14	C17	107.728	H16	C14	C17	108.901

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.502
2	H	0.233
3	H	0.220
4	C	-0.399
5	H	0.115
6	H	0.109
7	H	0.112
8	N	-0.522
9	H	0.222
10	H	0.226
11	C	-0.136
12	H	0.091
13	H	0.118
14	C	-0.146
15	H	0.063
16	H	0.094
17	C	0.052
18	H	0.046

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

	x	y	z	Total
	0.065	1.298	1.104	1.705
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.782	0.354	0.736
y	0.354	-38.321	-0.337
z	0.736	-0.337	-40.493

Traceless
	x	y	z
x	3.625	0.354	0.736
y	0.354	-0.183	-0.337
z	0.736	-0.337	-3.442

Polar
3z²-r²	-6.884
x²-y²	2.539
xy	0.354
xz	0.736
yz	-0.337

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

	x	y	z
x	10.074	-0.024	0.102
y	-0.024	8.551	-0.072
z	0.102	-0.072	8.084

<r²> (average value of r²) Å²

<r²>	206.652
(<r²>)^1/2	14.375

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

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

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