CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-49.562926
Energy at 298.15K	-49.577508
Nuclear repulsion energy	150.342938

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3523	1.18
2	A	3609	3517	0.29
3	A	3484	3395	3.50
4	A	3483	3394	7.19
5	A	3081	3002	67.60
6	A	3062	2983	67.19
7	A	3043	2965	30.17
8	A	3017	2940	68.37
9	A	2999	2922	11.91
10	A	2973	2897	49.64
11	A	2886	2812	168.45
12	A	2855	2782	105.78
13	A	1691	1648	52.86
14	A	1667	1624	62.13
15	A	1533	1494	6.43
16	A	1529	1490	9.56
17	A	1521	1482	6.35
18	A	1508	1469	2.79
19	A	1431	1394	11.60
20	A	1426	1389	4.87
21	A	1410	1374	4.48
22	A	1382	1346	18.38
23	A	1347	1313	1.16
24	A	1303	1270	0.88
25	A	1267	1235	3.81
26	A	1244	1212	6.40
27	A	1184	1154	2.25
28	A	1147	1118	8.24
29	A	1101	1072	7.91
30	A	1059	1032	8.09
31	A	1051	1024	4.78
32	A	1008	983	5.72
33	A	967	943	13.22
34	A	900	877	2.46
35	A	844	822	17.28
36	A	769	750	1.01
37	A	734	716	132.61
38	A	677	660	228.06
39	A	598	583	53.16
40	A	436	425	6.32
41	A	372	362	4.24
42	A	348	339	62.55
43	A	292	285	21.18
44	A	244	237	3.96
45	A	212	207	16.14
46	A	204	199	3.43
47	A	137	133	7.73
48	A	78	76	1.01

Unscaled Zero Point Vibrational Energy (zpe) 36362.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 35435.0 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 B3LYP/CEP-121G

A	B	C
0.18355	0.07104	0.06176

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.996	-0.574	-0.672
H2	1.833	0.192	-1.322
H3	2.954	-0.912	-0.681
C4	-2.446	-0.331	-0.122
H5	-3.082	-1.151	-0.481
H6	-2.803	-0.044	0.879
H7	-2.613	0.521	-0.797
N8	0.038	1.513	-0.267
H9	0.527	2.287	0.179
H10	-0.863	1.806	-0.634
C11	-0.959	-0.774	-0.086
H12	-0.877	-1.702	0.500
H13	-0.600	-1.010	-1.095
C14	1.455	-0.271	0.669
H15	2.054	0.481	1.228
H16	1.447	-1.188	1.277
C17	0.001	0.266	0.553
H18	-0.354	0.466	1.586

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0181	1.0161	4.4826	5.1150	5.0715	4.7395	2.8906	3.3269	3.7207	3.0190	3.3017	2.6665	1.4774	2.1745	2.1155	2.4872	3.4206
H2	1.0181		1.6996	4.4742	5.1641	5.1367	4.4887	2.4654	2.8886	3.2162	3.2015	3.7746	2.7228	2.0786	2.5760	2.9674	2.6215	3.6478
H3	1.0161	1.6996		5.4602	6.0450	6.0281	5.7503	3.8158	4.1069	4.6868	3.9605	4.0866	3.5800	2.1171	2.5298	2.4864	3.4108	4.2406
C4	4.4826	4.4742	5.4602		1.0985	1.1003	1.1000	3.0966	3.9727	2.7081	1.5520	2.1737	2.1941	3.9811	4.7677	4.2244	2.6075	2.8152
H5	5.1150	5.1641	6.0450	1.0985		1.7756	1.7650	4.1082	5.0283	3.7002	2.1930	2.4757	2.5610	4.7635	5.6542	4.8590	3.5476	3.7855
H6	5.0715	5.1367	6.0281	1.1003	1.7756		1.7782	3.4359	4.1245	3.0778	2.2059	2.5692	3.1113	4.2698	4.8979	4.4196	2.8401	2.5997
H7	4.7395	4.4887	5.7503	1.1000	1.7650	1.7782		2.8795	3.7326	2.1771	2.2178	3.1040	2.5462	4.3967	5.0878	4.8690	2.9530	3.2838
N8	2.8906	2.4654	3.8158	3.0966	4.1082	3.4359	2.8795		1.0186	1.0162	2.5007	3.4288	2.7303	2.4635	2.7139	3.4154	1.4922	2.1636
H9	3.3269	2.8886	4.1069	3.9727	5.0283	4.1245	3.7326	1.0186		1.6811	3.4124	4.2405	3.7094	2.7650	2.5870	3.7586	2.1210	2.4639
H10	3.7207	3.2162	4.6868	2.7081	3.7002	3.0778	2.1771	1.0162	1.6811		2.6389	3.6863	2.8649	3.3749	3.7060	4.2373	2.1275	2.6425
C11	3.0190	3.2015	3.9605	1.5520	2.1930	2.2059	2.2178	2.5007	3.4124	2.6389		1.1005	1.0962	2.5790	3.5184	2.7960	1.5527	2.1672
H12	3.3017	3.7746	4.0866	2.1737	2.4757	2.5692	3.1040	3.4288	4.2405	3.6863	1.1005		1.7605	2.7415	3.7266	2.5039	2.1556	2.4798
H13	2.6665	2.7228	3.5800	2.1941	2.5610	3.1113	2.5462	2.7303	3.7094	2.8649	1.0962	1.7605		2.8077	3.8296	3.1383	2.1688	3.0695
C14	1.4774	2.0786	2.1171	3.9811	4.7635	4.2698	4.3967	2.4635	2.7650	3.3749	2.5790	2.7415	2.8077		1.1123	1.1000	1.5548	2.1578
H15	2.1745	2.5760	2.5298	4.7677	5.6542	4.8979	5.0878	2.7139	2.5870	3.7060	3.5184	3.7266	3.8296	1.1123		1.7770	2.1719	2.4342
H16	2.1155	2.9674	2.4864	4.2244	4.8590	4.4196	4.8690	3.4154	3.7586	4.2373	2.7960	2.5039	3.1383	1.1000	1.7770		2.1751	2.4646
C17	2.4872	2.6215	3.4108	2.6075	3.5476	2.8401	2.9530	1.4922	2.1210	2.1275	1.5527	2.1556	2.1688	1.5548	2.1719	2.1751		1.1103
H18	3.4206	3.6478	4.2406	2.8152	3.7855	2.5997	3.2838	2.1636	2.4639	2.6425	2.1672	2.4798	3.0695	2.1578	2.4342	2.4646	1.1103

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	113.461	N1	C14	H16	109.454
N1	C14	C17	110.193	H2	N1	H3	113.342
H2	N1	C14	111.473	H3	N1	C14	114.955
C4	C11	H12	108.871	C4	C11	H13	110.714
C4	C11	C17	114.248	H5	C4	H6	107.708
H5	C4	H7	106.799	H5	C4	C11	110.490
H6	C4	H7	107.834	H6	C4	C11	111.404
H7	C4	C11	112.375	N8	C17	C11	110.410
N8	C17	C14	107.881	N8	C17	H18	111.635
H9	N8	H10	111.414	H9	N8	C17	113.964
H10	N8	C17	114.692	C11	C17	C14	112.181
C11	C17	H18	107.785	H12	C11	H13	106.537
H12	C11	C17	107.445	H13	C11	C17	108.697
C14	C17	H18	106.936	H15	C14	H16	106.879
H15	C14	C17	107.893	H16	C14	C17	108.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	N	-0.584
2	H	0.281
3	H	0.254
4	C	-0.487
5	H	0.152
6	H	0.139
7	H	0.130
8	N	-0.651
9	H	0.261
10	H	0.266
11	C	-0.247
12	H	0.118
13	H	0.151
14	C	-0.209
15	H	0.103
16	H	0.126
17	C	0.096
18	H	0.101

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

	x	y	z	Total
	-0.020	1.314	1.078	1.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.476	-0.024	0.972
y	-0.024	-38.737	-0.777
z	0.972	-0.777	-41.137

Traceless
	x	y	z
x	3.461	-0.024	0.972
y	-0.024	0.069	-0.777
z	0.972	-0.777	-3.531

Polar
3z²-r²	-7.062
x²-y²	2.261
xy	-0.024
xz	0.972
yz	-0.777

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

	x	y	z
x	10.375	0.003	0.162
y	0.003	9.030	-0.042
z	0.162	-0.042	8.889

<r²> (average value of r²) Å²

<r²>	175.435
(<r²>)^1/2	13.245

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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