CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-268.815644
Energy at 298.15K	-268.830506
HF Energy	-268.815644
Nuclear repulsion energy	263.830300

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3432	2.46
2	A	3609	3429	0.26
3	A	3517	3342	1.36
4	A	3514	3340	6.61
5	A	3151	2994	36.09
6	A	3145	2988	34.19
7	A	3123	2968	12.40
8	A	3087	2934	51.81
9	A	3079	2926	8.32
10	A	3060	2908	27.57
11	A	2962	2815	118.02
12	A	2940	2794	75.79
13	A	1699	1615	42.85
14	A	1681	1597	51.28
15	A	1540	1464	4.43
16	A	1536	1460	8.94
17	A	1526	1450	5.20
18	A	1506	1431	2.63
19	A	1456	1384	1.24
20	A	1448	1376	11.04
21	A	1437	1366	3.30
22	A	1409	1339	13.99
23	A	1360	1293	1.33
24	A	1321	1255	1.09
25	A	1305	1240	2.51
26	A	1279	1216	1.52
27	A	1210	1150	5.73
28	A	1178	1119	8.07
29	A	1130	1074	2.59
30	A	1090	1036	6.38
31	A	1087	1033	1.24
32	A	1030	979	1.13
33	A	1001	951	31.50
34	A	949	902	34.72
35	A	935	889	54.68
36	A	886	842	149.58
37	A	833	792	21.54
38	A	775	736	0.83
39	A	630	599	19.41
40	A	450	428	6.27
41	A	388	368	6.67
42	A	349	331	49.36
43	A	289	274	37.44
44	A	286	272	22.94
45	A	241	229	10.57
46	A	217	206	2.49
47	A	149	142	6.13
48	A	85	80	1.02

Unscaled Zero Point Vibrational Energy (zpe) 37243.5 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35392.5 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 PBE1PBE/6-31G*

A	B	C
0.18873	0.07399	0.06410

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.934	-0.621	-0.657
H2	1.784	0.162	-1.289
H3	2.933	-0.794	-0.616
C4	-2.400	-0.325	-0.120
H5	-3.037	-1.152	-0.450
H6	-2.766	0.003	0.861
H7	-2.559	0.496	-0.830
N8	0.033	1.482	-0.327
H9	0.518	2.235	0.156
H10	-0.910	1.818	-0.496
C11	-0.939	-0.758	-0.056
H12	-0.857	-1.659	0.566
H13	-0.574	-1.034	-1.051
C14	1.433	-0.227	0.649
H15	2.037	0.558	1.147
H16	1.441	-1.097	1.319
C17	0.001	0.295	0.530
H18	-0.349	0.525	1.555

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0180	1.0153	4.3769	5.0038	4.9786	4.6333	2.8541	3.2898	3.7507	2.9382	3.2182	2.5721	1.4531	2.1581	2.0909	2.4467	3.3792
H2	1.0180		1.6402	4.3712	5.0672	5.0351	4.3801	2.3940	2.8256	3.2602	3.1274	3.7051	2.6550	2.0073	2.4812	2.9159	2.5509	3.5736
H3	1.0153	1.6402		5.3768	5.9839	5.9416	5.6463	3.6981	3.9501	4.6491	3.9128	4.0628	3.5427	2.0422	2.3955	2.4615	3.3317	4.1504
C4	4.3769	4.3712	5.3768		1.0953	1.0975	1.0969	3.0374	3.8912	2.6370	1.5249	2.1519	2.1685	3.9107	4.6983	4.1735	2.5629	2.7809
H5	5.0038	5.0672	5.9839	1.0953		1.7684	1.7574	4.0472	4.9475	3.6537	2.1711	2.4585	2.5382	4.6958	5.5883	4.8154	3.5047	3.7495
H6	4.9786	5.0351	5.9416	1.0975	1.7684		1.7737	3.3816	4.0329	2.9296	2.1816	2.5487	3.0882	4.2112	4.8440	4.3727	2.8018	2.5683
H7	4.6333	4.3801	5.6463	1.0969	1.7574	1.7737		2.8188	3.6696	2.1400	2.1899	3.0804	2.5160	4.3186	5.0043	4.8122	2.9058	3.2521
N8	2.8541	2.3940	3.6981	3.0374	4.0472	3.3816	2.8188		1.0175	1.0157	2.4566	3.3840	2.6874	2.4151	2.6543	3.3676	1.4647	2.1463
H9	3.2898	2.8256	3.9501	3.8912	4.9475	4.0329	3.6696	1.0175		1.6244	3.3352	4.1493	3.6515	2.6720	2.4705	3.6474	2.0424	2.3740
H10	3.7507	3.2602	4.6491	2.6370	3.6537	2.9296	2.1400	1.0157	1.6244		2.6137	3.6360	2.9252	3.3146	3.6027	4.1619	2.0505	2.4897
C11	2.9382	3.1274	3.9128	1.5249	2.1711	2.1816	2.1899	2.4566	3.3352	2.6137		1.0977	1.0948	2.5313	3.4697	2.7695	1.5280	2.1423
H12	3.2182	3.7051	4.0628	2.1519	2.4585	2.5487	3.0804	3.3840	4.1493	3.6360	1.0977		1.7557	2.7020	3.6915	2.4824	2.1335	2.4502
H13	2.5721	2.6550	3.5427	2.1685	2.5382	3.0882	2.5160	2.6874	3.6515	2.9252	1.0948	1.7557		2.7514	3.7665	3.1112	2.1437	3.0449
C14	1.4531	2.0073	2.0422	3.9107	4.6958	4.2112	4.3186	2.4151	2.6720	3.3146	2.5313	2.7020	2.7514		1.1087	1.0980	1.5293	2.1361
H15	2.1581	2.4812	2.3955	4.6983	5.5883	4.8440	5.0043	2.6543	2.4705	3.6027	3.4697	3.6915	3.7665	1.1087		1.7672	2.1445	2.4212
H16	2.0909	2.9159	2.4615	4.1735	4.8154	4.3727	4.8122	3.3676	3.6474	4.1619	2.7695	2.4824	3.1112	1.0980	1.7672		2.1525	2.4267
C17	2.4467	2.5509	3.3317	2.5629	3.5047	2.8018	2.9058	1.4647	2.0424	2.0505	1.5280	2.1335	2.1437	1.5293	2.1445	2.1525		1.1073
H18	3.3792	3.5736	4.1504	2.7809	3.7495	2.5683	3.2521	2.1463	2.3740	2.4897	2.1423	2.4502	3.0449	2.1361	2.4212	2.4267	1.1073

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	114.120	N1	C14	H16	109.300
N1	C14	C17	110.218	H2	N1	H3	107.548
H2	N1	C14	107.339	H3	N1	C14	110.401
C4	C11	H12	109.187	C4	C11	H13	110.669
C4	C11	C17	114.171	H5	C4	H6	107.500
H5	C4	H7	106.577	H5	C4	C11	110.841
H6	C4	H7	107.858	H6	C4	C11	111.549
H7	C4	C11	112.258	N8	C17	C11	110.327
N8	C17	C14	107.521	N8	C17	H18	112.388
H9	N8	H10	106.059	H9	N8	C17	109.419
H10	N8	C17	110.206	C11	C17	C14	111.774
C11	C17	H18	107.700	H12	C11	H13	106.407
H12	C11	C17	107.567	H13	C11	C17	108.511
C14	C17	H18	107.136	H15	C14	H16	106.418
H15	C14	C17	107.695	H16	C14	C17	108.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.763
2	H	0.336
3	H	0.314
4	C	-0.539
5	H	0.179
6	H	0.165
7	H	0.165
8	N	-0.771
9	H	0.315
10	H	0.325
11	C	-0.301
12	H	0.162
13	H	0.198
14	C	-0.180
15	H	0.128
16	H	0.164
17	C	-0.033
18	H	0.135

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

	x	y	z	Total
	0.038	1.547	1.245	1.986
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.180	0.487	0.779
y	0.487	-38.199	-0.343
z	0.779	-0.343	-40.518

Traceless
	x	y	z
x	4.178	0.487	0.779
y	0.487	-0.350	-0.343
z	0.779	-0.343	-3.828

Polar
3z²-r²	-7.656
x²-y²	3.019
xy	0.487
xz	0.779
yz	-0.343

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

	x	y	z
x	9.468	-0.018	0.120
y	-0.018	8.115	-0.090
z	0.120	-0.090	7.782

<r²> (average value of r²) Å²

<r²>	203.851
(<r²>)^1/2	14.278

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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