CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-269.065157
Energy at 298.15K	-269.079959
Nuclear repulsion energy	263.005616

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3444	2.21
2	A	3568	3443	0.79
3	A	3487	3365	1.70
4	A	3479	3357	6.60
5	A	3122	3013	38.85
6	A	3118	3009	35.41
7	A	3097	2989	5.96
8	A	3054	2947	53.80
9	A	3049	2942	7.98
10	A	3031	2925	32.48
11	A	2931	2829	127.65
12	A	2910	2808	70.73
13	A	1634	1577	31.09
14	A	1615	1559	39.34
15	A	1485	1433	4.41
16	A	1477	1425	7.48
17	A	1469	1418	5.07
18	A	1453	1402	1.80
19	A	1426	1376	0.99
20	A	1415	1365	9.88
21	A	1394	1345	3.01
22	A	1374	1326	11.83
23	A	1330	1284	1.65
24	A	1293	1248	0.59
25	A	1280	1236	1.98
26	A	1256	1212	1.33
27	A	1190	1148	4.57
28	A	1158	1117	6.74
29	A	1114	1075	2.33
30	A	1075	1038	3.01
31	A	1070	1033	3.09
32	A	1012	977	1.35
33	A	984	949	26.92
34	A	936	904	28.32
35	A	920	888	44.86
36	A	874	843	120.91
37	A	823	794	15.94
38	A	767	740	0.68
39	A	622	600	16.36
40	A	446	431	5.27
41	A	383	369	5.02
42	A	341	330	35.11
43	A	281	271	28.87
44	A	263	254	24.08
45	A	239	231	9.09
46	A	216	209	4.56
47	A	147	142	6.67
48	A	82	79	1.17

Unscaled Zero Point Vibrational Energy (zpe) 36629.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35347.3 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/cc-pVDZ

A	B	C
0.18803	0.07344	0.06370

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.942	-0.617	-0.664
H2	1.811	0.188	-1.282
H3	2.947	-0.785	-0.616
C4	-2.406	-0.324	-0.126
H5	-3.046	-1.150	-0.474
H6	-2.788	-0.005	0.859
H7	-2.561	0.510	-0.831
N8	0.033	1.484	-0.325
H9	0.503	2.243	0.173
H10	-0.917	1.819	-0.486
C11	-0.946	-0.758	-0.052
H12	-0.869	-1.662	0.576
H13	-0.575	-1.045	-1.049
C14	1.437	-0.233	0.647
H15	2.043	0.549	1.160
H16	1.444	-1.113	1.315
C17	0.002	0.292	0.532
H18	-0.345	0.521	1.565

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0230	1.0197	4.3915	5.0198	5.0069	4.6451	2.8595	3.3100	3.7607	2.9554	3.2452	2.5825	1.4567	2.1677	2.0998	2.4544	3.3907
H2	1.0230		1.6366	4.4028	5.1020	5.0766	4.4071	2.3996	2.8378	3.2767	3.1634	3.7491	2.6963	2.0092	2.4791	2.9269	2.5642	3.5868
H3	1.0197	1.6366		5.3953	6.0053	5.9726	5.6620	3.7044	3.9705	4.6610	3.9334	4.0927	3.5584	2.0442	2.3982	2.4683	3.3394	4.1591
C4	4.3915	4.4028	5.3953		1.1013	1.1036	1.1029	3.0430	3.8912	2.6349	1.5256	2.1561	2.1736	3.9214	4.7125	4.1864	2.5714	2.7969
H5	5.0198	5.1020	6.0053	1.1013		1.7767	1.7656	4.0547	4.9522	3.6539	2.1773	2.4708	2.5383	4.7109	5.6079	4.8334	3.5187	3.7743
H6	5.0069	5.0766	5.9726	1.1036	1.7767		1.7817	3.4025	4.0438	2.9393	2.1892	2.5518	3.1014	4.2364	4.8713	4.3985	2.8245	2.5966
H7	4.6451	4.4071	5.6620	1.1029	1.7656	1.7817		2.8170	3.6605	2.1303	2.1963	3.0924	2.5314	4.3269	5.0159	4.8250	2.9111	3.2641
N8	2.8595	2.3996	3.7044	3.0430	4.0547	3.4025	2.8170		1.0219	1.0200	2.4622	3.3951	2.7006	2.4218	2.6676	3.3801	1.4684	2.1549
H9	3.3100	2.8378	3.9705	3.8912	4.9522	4.0438	3.6605	1.0219		1.6212	3.3405	4.1590	3.6700	2.6890	2.4929	3.6680	2.0459	2.3715
H10	3.7607	3.2767	4.6610	2.6349	3.6539	2.9393	2.1303	1.0200	1.6212		2.6143	3.6406	2.9393	3.3222	3.6165	4.1732	2.0525	2.4943
C11	2.9554	3.1634	3.9334	1.5256	2.1773	2.1892	2.1963	2.4622	3.3405	2.6143		1.1037	1.1010	2.5383	3.4800	2.7762	1.5311	2.1481
H12	3.2452	3.7491	4.0927	2.1561	2.4708	2.5518	3.0924	3.3951	4.1590	3.6406	1.1037		1.7627	2.7137	3.7024	2.4895	2.1404	2.4534
H13	2.5825	2.6963	3.5584	2.1736	2.5383	3.1014	2.5314	2.7006	3.6700	2.9393	1.1010	1.7627		2.7542	3.7783	3.1096	2.1500	3.0560
C14	1.4567	2.0092	2.0442	3.9214	4.7109	4.2364	4.3269	2.4218	2.6890	3.3222	2.5383	2.7137	2.7542		1.1145	1.1044	1.5327	2.1418
H15	2.1677	2.4791	2.3982	4.7125	5.6079	4.8713	5.0159	2.6676	2.4929	3.6165	3.4800	3.7024	3.7783	1.1145		1.7734	2.1504	2.4218
H16	2.0998	2.9269	2.4683	4.1864	4.8334	4.3985	4.8250	3.3801	3.6680	4.1732	2.7762	2.4895	3.1096	1.1044	1.7734		2.1605	2.4359
C17	2.4544	2.5642	3.3394	2.5714	3.5187	2.8245	2.9111	1.4684	2.0459	2.0525	1.5311	2.1404	2.1500	1.5327	2.1504	2.1605		1.1133
H18	3.3907	3.5868	4.1591	2.7969	3.7743	2.5966	3.2641	2.1549	2.3715	2.4943	2.1481	2.4534	3.0560	2.1418	2.4218	2.4359	1.1133

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	114.277	N1	C14	H16	109.371
N1	C14	C17	110.348	H2	N1	H3	106.487
H2	N1	C14	106.937	H3	N1	C14	110.018
C4	C11	H12	109.126	C4	C11	H13	110.652
C4	C11	C17	114.543	H5	C4	H6	107.377
H5	C4	H7	106.455	H5	C4	C11	110.930
H6	C4	H7	107.701	H6	C4	C11	111.738
H7	C4	C11	112.354	N8	C17	C11	110.329
N8	C17	C14	107.583	N8	C17	H18	112.439
H9	N8	H10	105.120	H9	N8	C17	109.172
H10	N8	C17	109.829	C11	C17	C14	111.888
C11	C17	H18	107.597	H12	C11	H13	106.168
H12	C11	C17	107.547	H13	C11	C17	108.431
C14	C17	H18	107.011	H15	C14	H16	106.114
H15	C14	C17	107.599	H16	C14	C17	108.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.204
2	H	0.088
3	H	0.081
4	C	-0.087
5	H	0.043
6	H	0.036
7	H	0.040
8	N	-0.178
9	H	0.086
10	H	0.082
11	C	-0.031
12	H	0.028
13	H	0.041
14	C	0.047
15	H	0.003
16	H	0.030
17	C	-0.104
18	H	-0.000

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

	x	y	z	Total
	0.066	1.390	1.085	1.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.638	0.350	0.637
y	0.350	-38.164	-0.353
z	0.637	-0.353	-40.580

Traceless
	x	y	z
x	3.734	0.350	0.637
y	0.350	-0.055	-0.353
z	0.637	-0.353	-3.679

Polar
3z²-r²	-7.359
x²-y²	2.526
xy	0.350
xz	0.637
yz	-0.353

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>	205.155
(<r²>)^1/2	14.323

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

using model chemistry: B3PW91/cc-pVDZ

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/cc-pVDZ

States and conformations

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