CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-268.971216
Energy at 298.15K	-268.985922
HF Energy	-268.971216
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3415	0.94
2	A	3481	3413	0.49
3	A	3390	3323	5.70
4	A	3385	3318	9.86
5	A	3070	3010	48.21
6	A	3058	2998	47.54
7	A	3038	2979	20.96
8	A	3003	2944	67.25
9	A	2996	2937	7.16
10	A	2979	2920	36.39
11	A	2867	2810	132.37
12	A	2841	2785	101.05
13	A	1670	1637	33.03
14	A	1653	1621	41.54
15	A	1514	1484	3.72
16	A	1513	1483	6.96
17	A	1501	1472	3.54
18	A	1481	1452	1.56
19	A	1417	1389	13.77
20	A	1416	1388	2.84
21	A	1410	1382	0.37
22	A	1374	1347	14.42
23	A	1335	1308	3.47
24	A	1296	1270	0.67
25	A	1278	1253	2.25
26	A	1255	1231	0.91
27	A	1184	1161	4.29
28	A	1138	1115	6.42
29	A	1094	1073	1.17
30	A	1068	1047	4.91
31	A	1045	1025	2.63
32	A	1003	984	1.37
33	A	966	947	28.84
34	A	922	904	69.85
35	A	915	897	27.04
36	A	861	844	126.76
37	A	809	793	17.00
38	A	756	741	1.95
39	A	612	600	18.56
40	A	442	434	6.16
41	A	382	374	5.77
42	A	340	333	42.78
43	A	286	281	17.11
44	A	285	280	46.30
45	A	237	232	12.18
46	A	214	210	2.17
47	A	144	141	5.34
48	A	74	73	1.11

Unscaled Zero Point Vibrational Energy (zpe) 36238.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35527.9 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 B97D3/6-31G*

A	B	C
0.18584	0.07282	0.06298

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.956	-0.638	-0.654
H2	1.805	0.147	-1.295
H3	2.966	-0.780	-0.596
C4	-2.419	-0.332	-0.115
H5	-3.059	-1.165	-0.440
H6	-2.776	-0.002	0.874
H7	-2.583	0.491	-0.826
N8	0.028	1.496	-0.340
H9	0.524	2.244	0.152
H10	-0.923	1.843	-0.475
C11	-0.946	-0.764	-0.062
H12	-0.855	-1.669	0.558
H13	-0.588	-1.034	-1.065
C14	1.442	-0.220	0.655
H15	2.044	0.578	1.149
H16	1.452	-1.085	1.338
C17	-0.002	0.298	0.527
H18	-0.355	0.529	1.556

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0238	1.0217	4.4186	5.0475	5.0139	4.6811	2.8931	3.3176	3.8047	2.9648	3.2309	2.6072	1.4675	2.1762	2.1034	2.4710	3.4047
H2	1.0238		1.6421	4.4113	5.1097	5.0709	4.4265	2.4267	2.8519	3.3151	3.1487	3.7157	2.6779	2.0168	2.4926	2.9279	2.5703	3.5972
H3	1.0217	1.6421		5.4249	6.0396	5.9788	5.6981	3.7256	3.9585	4.6928	3.9486	4.0897	3.5937	2.0498	2.3956	2.4753	3.3517	4.1690
C4	4.4186	4.4113	5.4249		1.0998	1.1020	1.1011	3.0631	3.9205	2.6643	1.5352	2.1644	2.1788	3.9386	4.7262	4.2018	2.5786	2.7909
H5	5.0475	5.1097	6.0396	1.0998		1.7772	1.7665	4.0775	4.9815	3.6895	2.1836	2.4713	2.5524	4.7281	5.6214	4.8489	3.5243	3.7633
H6	5.0139	5.0709	5.9788	1.1020	1.7772		1.7812	3.4040	4.0574	2.9428	2.1925	2.5633	3.1006	4.2302	4.8629	4.3892	2.8122	2.5707
H7	4.6811	4.4265	5.6981	1.1011	1.7665	1.7812		2.8403	3.6997	2.1694	2.1999	3.0941	2.5232	4.3483	5.0318	4.8426	2.9212	3.2619
N8	2.8931	2.4267	3.7256	3.0631	4.0775	3.4040	2.8403		1.0236	1.0215	2.4767	3.4072	2.7033	2.4363	2.6688	3.3921	1.4798	2.1629
H9	3.3176	2.8519	3.9585	3.9205	4.9815	4.0574	3.6997	1.0236		1.6278	3.3548	4.1692	3.6694	2.6771	2.4654	3.6537	2.0508	2.3844
H10	3.8047	3.3151	4.6928	2.6643	3.6895	2.9428	2.1694	1.0215	1.6278		2.6390	3.6617	2.9558	3.3358	3.6110	4.1833	2.0593	2.4846
C11	2.9648	3.1487	3.9486	1.5352	2.1836	2.1925	2.1999	2.4767	3.3548	2.6390		1.1018	1.0982	2.5525	3.4936	2.7952	1.5380	2.1539
H12	3.2309	3.7157	4.0897	2.1644	2.4713	2.5633	3.0941	3.4072	4.1692	3.6617	1.1018		1.7633	2.7182	3.7150	2.5039	2.1442	2.4653
H13	2.6072	2.6779	3.5937	2.1788	2.5524	3.1006	2.5232	2.7033	3.6694	2.9558	1.0982	1.7633		2.7824	3.7976	3.1517	2.1566	3.0603
C14	1.4675	2.0168	2.0498	3.9386	4.7281	4.2302	4.3483	2.4363	2.6771	3.3358	2.5525	2.7182	2.7824		1.1142	1.1023	1.5396	2.1460
H15	2.1762	2.4926	2.3956	4.7262	5.6214	4.8629	5.0318	2.6688	2.4654	3.6110	3.4936	3.7150	3.7976	1.1142		1.7754	2.1563	2.4342
H16	2.1034	2.9279	2.4753	4.2018	4.8489	4.3892	4.8426	3.3921	3.6537	4.1833	2.7952	2.5039	3.1517	1.1023	1.7754		2.1639	2.4330
C17	2.4710	2.5703	3.3517	2.5786	3.5243	2.8122	2.9212	1.4798	2.0508	2.0593	1.5380	2.1442	2.1566	1.5396	2.1563	2.1639		1.1122
H18	3.4047	3.5972	4.1690	2.7909	3.7633	2.5707	3.2619	2.1629	2.3844	2.4846	2.1539	2.4653	3.0603	2.1460	2.4342	2.4330	1.1122

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	113.843	N1	C14	H16	108.827
N1	C14	C17	111.151	H2	N1	H3	107.115
H2	N1	C14	106.957	H3	N1	C14	109.976
C4	C11	H12	108.986	C4	C11	H13	110.592
C4	C11	C17	114.353	H5	C4	H6	107.590
H5	C4	H7	106.633	H5	C4	C11	110.907
H6	C4	H7	107.844	H6	C4	C11	111.437
H7	C4	C11	112.185	N8	C17	C11	110.589
N8	C17	C14	107.781	N8	C17	H18	111.936
H9	N8	H10	105.621	H9	N8	C17	109.103
H10	N8	C17	109.943	C11	C17	C14	112.520
C11	C17	H18	107.254	H12	C11	H13	106.384
H12	C11	C17	107.548	H13	C11	C17	108.637
C14	C17	H18	106.752	H15	C14	H16	106.274
H15	C14	C17	107.640	H16	C14	C17	108.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.713
2	H	0.313
3	H	0.290
4	C	-0.473
5	H	0.153
6	H	0.142
7	H	0.144
8	N	-0.726
9	H	0.292
10	H	0.302
11	C	-0.244
12	H	0.135
13	H	0.170
14	C	-0.138
15	H	0.101
16	H	0.138
17	C	0.010
18	H	0.104

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

	x	y	z	Total
	0.035	1.538	1.230	1.969
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.348	0.578	0.742
y	0.578	-38.396	-0.277
z	0.742	-0.277	-40.612

Traceless
	x	y	z
x	4.156	0.578	0.742
y	0.578	-0.416	-0.277
z	0.742	-0.277	-3.740

Polar
3z²-r²	-7.479
x²-y²	3.048
xy	0.578
xz	0.742
yz	-0.277

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

	x	y	z
x	9.874	-0.015	0.118
y	-0.015	8.389	-0.073
z	0.118	-0.073	8.010

<r²> (average value of r²) Å²

<r²>	206.828
(<r²>)^1/2	14.382

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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