CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-267.513800
Energy at 298.15K	-267.528721
Nuclear repulsion energy	264.646465

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3546	3393	0.38
2	A	3543	3390	3.31
3	A	3438	3289	2.27
4	A	3408	3261	23.79
5	A	3160	3023	18.34
6	A	3134	2998	30.45
7	A	3119	2984	23.19
8	A	3084	2951	50.26
9	A	3077	2944	2.43
10	A	3057	2925	23.34
11	A	2972	2844	85.03
12	A	2916	2790	108.26
13	A	1709	1635	35.36
14	A	1666	1594	58.62
15	A	1574	1506	8.08
16	A	1570	1502	6.02
17	A	1555	1488	6.35
18	A	1538	1471	6.55
19	A	1455	1392	10.45
20	A	1438	1376	7.14
21	A	1420	1359	5.06
22	A	1399	1339	7.56
23	A	1364	1305	2.32
24	A	1333	1275	2.35
25	A	1285	1229	4.65
26	A	1273	1218	3.61
27	A	1202	1150	7.75
28	A	1158	1108	9.19
29	A	1111	1063	1.57
30	A	1087	1040	7.31
31	A	1065	1018	5.61
32	A	1029	985	4.03
33	A	981	938	5.70
34	A	921	881	1.90
35	A	872	834	17.17
36	A	807	772	131.73
37	A	790	756	20.40
38	A	735	703	166.81
39	A	613	586	30.11
40	A	447	427	9.67
41	A	393	376	29.33
42	A	387	370	65.80
43	A	322	308	23.11
44	A	291	278	6.23
45	A	234	224	17.67
46	A	222	213	5.23
47	A	177	169	10.09
48	A	72	69	2.21

Unscaled Zero Point Vibrational Energy (zpe) 36973.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35372.6 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 B1B95/3-21G

A	B	C
0.18681	0.07556	0.06628

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.849	-0.562	-0.722
H2	1.588	0.260	-1.276
H3	2.835	-0.803	-0.818
C4	-2.381	-0.283	-0.149
H5	-3.025	-1.092	-0.506
H6	-2.758	0.045	0.826
H7	-2.486	0.546	-0.857
N8	0.078	1.471	-0.273
H9	0.538	2.254	0.197
H10	-0.842	1.759	-0.607
C11	-0.926	-0.761	-0.041
H12	-0.888	-1.664	0.578
H13	-0.507	-1.016	-1.016
C14	1.443	-0.289	0.660
H15	2.074	0.445	1.197
H16	1.438	-1.214	1.247
C17	0.012	0.272	0.594
H18	-0.338	0.490	1.618

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0257	1.0193	4.2784	4.9077	4.8982	4.4771	2.7336	3.2399	3.5557	2.8646	3.2247	2.4173	1.4657	2.1790	2.1146	2.4090	3.3711
H2	1.0257		1.7017	4.1619	4.8685	4.8327	4.1059	2.1798	2.6923	2.9323	2.9815	3.6435	2.4666	2.0173	2.5269	2.9262	2.4457	3.4837
H3	1.0193	1.7017		5.2849	5.8756	5.8911	5.4900	3.6150	3.9563	4.4864	3.8409	4.0686	3.3547	2.0940	2.4893	2.5269	3.3344	4.2035
C4	4.2784	4.1619	5.2849		1.0940	1.0957	1.0951	3.0231	3.8829	2.5974	1.5355	2.1606	2.1917	3.9085	4.7104	4.1716	2.5665	2.8098
H5	4.9077	4.8685	5.8756	1.0940		1.7720	1.7599	4.0313	4.9381	3.5921	2.1750	2.4638	2.5705	4.6864	5.5910	4.7965	3.5061	3.7729
H6	4.8982	4.8327	5.8911	1.0957	1.7720		1.7772	3.3592	4.0172	2.9431	2.1812	2.5456	3.0965	4.2171	4.8622	4.4006	2.7888	2.5849
H7	4.4771	4.1059	5.4900	1.0951	1.7599	1.7772		2.7877	3.6294	2.0583	2.1927	3.0825	2.5265	4.2934	5.0020	4.7879	2.9019	3.2778
N8	2.7336	2.1798	3.6150	3.0231	4.0313	3.3592	2.7877		1.0227	1.0201	2.4582	3.3894	2.6602	2.4145	2.6822	3.3714	1.4812	2.1705
H9	3.2399	2.6923	3.9563	3.8829	4.9381	4.0172	3.6294	1.0227		1.6719	3.3601	4.1872	3.6407	2.7388	2.5747	3.7333	2.0890	2.4286
H10	3.5557	2.9323	4.4864	2.5974	3.5921	2.9431	2.0583	1.0201	1.6719		2.5837	3.6228	2.8243	3.3192	3.6712	4.1797	2.0933	2.6103
C11	2.8646	2.9815	3.8409	1.5355	2.1750	2.1812	2.1927	2.4582	3.3601	2.5837		1.0962	1.0917	2.5148	3.4622	2.7302	1.5329	2.1594
H12	3.2247	3.6435	4.0686	2.1606	2.4638	2.5456	3.0825	3.3894	4.1872	3.6228	1.0962		1.7636	2.7073	3.6885	2.4618	2.1351	2.4542
H13	2.4173	2.4666	3.3547	2.1917	2.5705	3.0965	2.5265	2.6602	3.6407	2.8243	1.0917	1.7636		2.6714	3.7003	2.9910	2.1259	3.0387
C14	1.4657	2.0173	2.0940	3.9085	4.6864	4.2171	4.2934	2.4145	2.7388	3.3192	2.5148	2.7073	2.6714		1.1077	1.0954	1.5381	2.1667
H15	2.1790	2.5269	2.4893	4.7104	5.5910	4.8622	5.0020	2.6822	2.5747	3.6712	3.4622	3.6885	3.7003	1.1077		1.7774	2.1550	2.4481
H16	2.1146	2.9262	2.5269	4.1716	4.7965	4.4006	4.7879	3.3714	3.7333	4.1797	2.7302	2.4618	2.9910	1.0954	1.7774		2.1602	2.4881
C17	2.4090	2.4457	3.3344	2.5665	3.5061	2.7888	2.9019	1.4812	2.0890	2.0933	1.5329	2.1351	2.1259	1.5381	2.1550	2.1602		1.1037
H18	3.3711	3.4837	4.2035	2.8098	3.7729	2.5849	3.2778	2.1705	2.4286	2.6103	2.1594	2.4542	3.0387	2.1667	2.4481	2.4881	1.1037

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	115.010	N1	C14	H16	110.480
N1	C14	C17	106.610	H2	N1	H3	112.637
H2	N1	C14	106.804	H3	N1	C14	113.627
C4	C11	H12	109.227	C4	C11	H13	111.961
C4	C11	C17	113.530	H5	C4	H6	108.039
H5	C4	H7	107.017	H5	C4	C11	110.490
H6	C4	H7	108.424	H6	C4	C11	110.877
H7	C4	C11	111.835	N8	C17	C11	109.280
N8	C17	C14	106.182	N8	C17	H18	113.409
H9	N8	H10	109.857	H9	N8	C17	111.776
H10	N8	C17	112.314	C11	C17	C14	109.948
C11	C17	H18	108.879	H12	C11	H13	107.421
H12	C11	C17	107.440	H13	C11	C17	106.989
C14	C17	H18	109.093	H15	C14	H16	107.568
H15	C14	C17	107.972	H16	C14	C17	109.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.695
2	H	0.297
3	H	0.268
4	C	-0.618
5	H	0.212
6	H	0.199
7	H	0.192
8	N	-0.683
9	H	0.276
10	H	0.288
11	C	-0.391
12	H	0.204
13	H	0.246
14	C	-0.216
15	H	0.160
16	H	0.204
17	C	-0.124
18	H	0.181

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

	x	y	z	Total
	-0.114	1.677	1.078	1.997
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.567	0.138	0.669
y	0.138	-37.422	-0.618
z	0.669	-0.618	-39.971

Traceless
	x	y	z
x	3.130	0.138	0.669
y	0.138	0.347	-0.618
z	0.669	-0.618	-3.476

Polar
3z²-r²	-6.952
x²-y²	1.855
xy	0.138
xz	0.669
yz	-0.618

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

	x	y	z
x	8.885	-0.064	0.172
y	-0.064	7.540	-0.116
z	0.172	-0.116	7.306

<r²> (average value of r²) Å²

<r²>	199.920
(<r²>)^1/2	14.139

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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