CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-269.085123
Energy at 298.15K	-269.099730
HF Energy	-269.085123
Nuclear repulsion energy	262.359721

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3460	0.76
2	A	3508	3459	0.51
3	A	3425	3377	3.09
4	A	3420	3372	6.14
5	A	3049	3007	50.03
6	A	3040	2998	45.72
7	A	3020	2978	14.46
8	A	2990	2948	59.42
9	A	2984	2942	7.55
10	A	2968	2926	35.80
11	A	2868	2828	133.21
12	A	2848	2809	75.99
13	A	1625	1602	31.60
14	A	1608	1585	37.82
15	A	1482	1461	5.49
16	A	1481	1460	6.17
17	A	1471	1450	3.69
18	A	1454	1434	1.50
19	A	1396	1376	9.46
20	A	1392	1373	2.54
21	A	1381	1362	0.90
22	A	1353	1334	11.28
23	A	1319	1301	2.04
24	A	1280	1262	0.53
25	A	1260	1242	1.86
26	A	1240	1223	1.61
27	A	1168	1152	3.62
28	A	1123	1107	4.63
29	A	1077	1062	1.40
30	A	1051	1037	5.32
31	A	1032	1017	2.37
32	A	989	975	1.20
33	A	949	936	20.18
34	A	900	887	19.18
35	A	889	877	55.33
36	A	833	821	123.49
37	A	797	785	20.43
38	A	749	739	2.84
39	A	605	597	17.72
40	A	438	432	5.16
41	A	372	367	2.29
42	A	328	324	23.21
43	A	263	259	36.36
44	A	262	258	17.51
45	A	226	223	13.59
46	A	208	205	4.31
47	A	137	135	6.01
48	A	74	73	0.94

Unscaled Zero Point Vibrational Energy (zpe) 35920.6 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35417.8 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/cc-pVTZ

A	B	C
0.18694	0.07287	0.06301

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.969	-0.621	-0.652
H2	1.857	0.165	-1.288
H3	2.965	-0.810	-0.581
C4	-2.414	-0.336	-0.116
H5	-3.052	-1.161	-0.449
H6	-2.770	-0.017	0.871
H7	-2.577	0.492	-0.816
N8	0.016	1.497	-0.330
H9	0.515	2.242	0.150
H10	-0.928	1.840	-0.475
C11	-0.945	-0.765	-0.069
H12	-0.852	-1.670	0.543
H13	-0.590	-1.028	-1.069
C14	1.435	-0.221	0.655
H15	2.029	0.567	1.158
H16	1.440	-1.092	1.322
C17	-0.006	0.291	0.524
H18	-0.359	0.515	1.548

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0175	1.0153	4.4249	5.0541	5.0143	4.6838	2.8989	3.3100	3.8057	2.9760	3.2393	2.6255	1.4669	2.1653	2.0969	2.4727	3.3985
H2	1.0175		1.6361	4.4567	5.1532	5.1090	4.4712	2.4659	2.8613	3.3504	3.1945	3.7503	2.7314	2.0253	2.4849	2.9269	2.6017	3.6162
H3	1.0153	1.6361		5.4190	6.0278	5.9682	5.6975	3.7518	3.9813	4.7102	3.9435	4.0713	3.5949	2.0525	2.4074	2.4548	3.3548	4.1634
C4	4.4249	4.4567	5.4190		1.0948	1.0970	1.0961	3.0510	3.9105	2.6583	1.5306	2.1575	2.1708	3.9270	4.7087	4.1820	2.5694	2.7777
H5	5.0541	5.1532	6.0278	1.0948		1.7694	1.7584	4.0608	4.9658	3.6758	2.1766	2.4659	2.5417	4.7152	5.6015	4.8283	3.5119	3.7480
H6	5.0143	5.1090	5.9682	1.0970	1.7694		1.7729	3.3907	4.0511	2.9411	2.1844	2.5528	3.0883	4.2154	4.8422	4.3677	2.8029	2.5599
H7	4.6838	4.4712	5.6975	1.0961	1.7584	1.7729		2.8235	3.6821	2.1566	2.1913	3.0821	2.5145	4.3325	5.0115	4.8182	2.9068	3.2419
N8	2.8989	2.4659	3.7518	3.0510	4.0608	3.3907	2.8235		1.0173	1.0153	2.4718	3.3986	2.7002	2.4360	2.6698	3.3849	1.4777	2.1520
H9	3.3100	2.8613	3.9813	3.9105	4.9658	4.0511	3.6821	1.0173		1.6236	3.3502	4.1633	3.6612	2.6774	2.4722	3.6530	2.0534	2.3871
H10	3.8057	3.3504	4.7102	2.6583	3.6758	2.9411	2.1566	1.0153	1.6236		2.6363	3.6557	2.9483	3.3330	3.6095	4.1750	2.0608	2.4839
C11	2.9760	3.1945	3.9435	1.5306	2.1766	2.1844	2.1913	2.4718	3.3502	2.6363		1.0969	1.0937	2.5469	3.4820	2.7802	1.5332	2.1441
H12	3.2393	3.7503	4.0713	2.1575	2.4659	2.5528	3.0821	3.3986	4.1633	3.6557	1.0969		1.7556	2.7106	3.6994	2.4889	2.1369	2.4556
H13	2.6255	2.7314	3.5949	2.1708	2.5417	3.0883	2.5145	2.7002	3.6612	2.9483	1.0937	1.7556		2.7797	3.7900	3.1373	2.1497	3.0472
C14	1.4669	2.0253	2.0525	3.9270	4.7152	4.2154	4.3325	2.4360	2.6774	3.3330	2.5469	2.7106	2.7797		1.1074	1.0972	1.5346	2.1351
H15	2.1653	2.4849	2.4074	4.7087	5.6015	4.8422	5.0115	2.6698	2.4722	3.6095	3.4820	3.6994	3.7900	1.1074		1.7682	2.1484	2.4197
H16	2.0969	2.9269	2.4548	4.1820	4.8283	4.3677	4.8182	3.3849	3.6530	4.1750	2.7802	2.4889	3.1373	1.0972	1.7682		2.1538	2.4226
C17	2.4727	2.6017	3.3548	2.5694	3.5119	2.8029	2.9068	1.4777	2.0534	2.0608	1.5332	2.1369	2.1497	1.5346	2.1484	2.1538		1.1062
H18	3.3985	3.6162	4.1634	2.7777	3.7480	2.5599	3.2419	2.1520	2.3871	2.4839	2.1441	2.4556	3.0472	2.1351	2.4197	2.4226	1.1062

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	113.362	N1	C14	H16	108.893
N1	C14	C17	111.615	H2	N1	H3	107.023
H2	N1	C14	107.664	H3	N1	C14	110.487
C4	C11	H12	109.078	C4	C11	H13	110.519
C4	C11	C17	114.166	H5	C4	H6	107.629
H5	C4	H7	106.675	H5	C4	C11	110.930
H6	C4	H7	107.864	H6	C4	C11	111.398
H7	C4	C11	112.107	N8	C17	C11	110.584
N8	C17	C14	108.149	N8	C17	H18	111.624
H9	N8	H10	105.818	H9	N8	C17	109.643
H10	N8	C17	110.356	C11	C17	C14	112.695
C11	C17	H18	107.078	H12	C11	H13	106.407
H12	C11	C17	107.618	H13	C11	C17	108.730
C14	C17	H18	106.686	H15	C14	H16	106.372
H15	C14	C17	107.655	H16	C14	C17	108.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.293
2	H	0.122
3	H	0.109
4	C	-0.281
5	H	0.086
6	H	0.074
7	H	0.075
8	N	-0.305
9	H	0.115
10	H	0.115
11	C	-0.086
12	H	0.060
13	H	0.073
14	C	-0.060
15	H	0.043
16	H	0.062
17	C	0.038
18	H	0.053

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

	x	y	z	Total
	0.086	1.246	1.168	1.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.499	0.385	0.799
y	0.385	-39.062	-0.368
z	0.799	-0.368	-41.249

Traceless
	x	y	z
x	3.656	0.385	0.799
y	0.385	-0.187	-0.368
z	0.799	-0.368	-3.469

Polar
3z²-r²	-6.938
x²-y²	2.563
xy	0.385
xz	0.799
yz	-0.368

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

	x	y	z
x	11.477	0.025	0.095
y	0.025	9.738	0.021
z	0.095	0.021	9.332

<r²> (average value of r²) Å²

<r²>	207.074
(<r²>)^1/2	14.390

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

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

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