CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-268.857884
Energy at 298.15K	-268.872512
Nuclear repulsion energy	262.158220

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3454	0.96
2	A	3484	3452	0.53
3	A	3404	3373	3.01
4	A	3391	3360	8.48
5	A	3037	3009	40.77
6	A	3033	3005	40.11
7	A	3010	2983	9.61
8	A	2975	2948	53.95
9	A	2970	2943	8.42
10	A	2956	2929	29.93
11	A	2849	2823	120.83
12	A	2825	2800	85.84
13	A	1602	1587	38.39
14	A	1585	1571	50.36
15	A	1460	1447	4.60
16	A	1459	1445	9.91
17	A	1448	1435	5.43
18	A	1431	1418	2.27
19	A	1376	1364	1.87
20	A	1374	1361	8.41
21	A	1359	1346	3.09
22	A	1332	1320	10.83
23	A	1297	1285	1.12
24	A	1264	1252	0.37
25	A	1244	1232	2.18
26	A	1221	1210	1.20
27	A	1154	1143	4.30
28	A	1116	1106	5.47
29	A	1076	1066	2.25
30	A	1041	1031	5.17
31	A	1037	1028	0.98
32	A	982	973	1.33
33	A	948	939	17.58
34	A	900	892	24.77
35	A	884	876	45.92
36	A	835	828	133.36
37	A	795	787	25.24
38	A	743	736	2.30
39	A	604	599	18.55
40	A	436	432	6.38
41	A	371	368	5.01
42	A	337	334	43.73
43	A	279	277	32.06
44	A	266	264	16.06
45	A	227	225	11.60
46	A	207	205	2.92
47	A	143	142	7.34
48	A	82	81	1.36

Unscaled Zero Point Vibrational Energy (zpe) 35666.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35341.8 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 PBEPBE/6-311G**

A	B	C
0.18634	0.07304	0.06342

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.943	-0.615	-0.674
H2	1.800	0.193	-1.290
H3	2.949	-0.795	-0.636
C4	-2.411	-0.322	-0.133
H5	-3.054	-1.152	-0.462
H6	-2.792	0.024	0.844
H7	-2.557	0.494	-0.861
N8	0.031	1.489	-0.322
H9	0.502	2.252	0.173
H10	-0.922	1.814	-0.500
C11	-0.948	-0.766	-0.044
H12	-0.878	-1.663	0.596
H13	-0.568	-1.061	-1.034
C14	1.445	-0.233	0.651
H15	2.051	0.552	1.161
H16	1.455	-1.116	1.314
C17	0.002	0.290	0.542
H18	-0.343	0.519	1.576

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	1.0220	4.3982	5.0312	5.0134	4.6382	2.8646	3.3192	3.7603	2.9628	3.2666	2.5758	1.4665	2.1775	2.1079	2.4631	3.4027
H2	1.0257		1.6505	4.3978	5.1050	5.0661	4.3880	2.3969	2.8407	3.2651	3.1658	3.7644	2.6916	2.0190	2.4901	2.9351	2.5688	3.5937
H3	1.0220	1.6505		5.4045	6.0163	5.9844	5.6586	3.7186	3.9914	4.6700	3.9410	4.1122	3.5488	2.0573	2.4188	2.4771	3.3538	4.1782
C4	4.3982	4.3978	5.4045		1.1008	1.1033	1.1026	3.0468	3.8994	2.6302	1.5325	2.1637	2.1815	3.9367	4.7278	4.2042	2.5800	2.8113
H5	5.0312	5.1050	6.0163	1.1008		1.7769	1.7650	4.0644	4.9639	3.6539	2.1825	2.4735	2.5533	4.7258	5.6220	4.8470	3.5261	3.7811
H6	5.0134	5.0661	5.9844	1.1033	1.7769		1.7832	3.3876	4.0323	2.9169	2.1939	2.5635	3.1064	4.2494	4.8820	4.4226	2.8229	2.6031
H7	4.6382	4.3880	5.6586	1.1026	1.7650	1.7832		2.8247	3.6763	2.1325	2.2007	3.0968	2.5305	4.3393	5.0320	4.8390	2.9252	3.2917
N8	2.8646	2.3969	3.7186	3.0468	4.0644	3.3876	2.8247		1.0244	1.0227	2.4743	3.4066	2.7149	2.4318	2.6752	3.3901	1.4782	2.1643
H9	3.3192	2.8407	3.9914	3.8994	4.9639	4.0323	3.6763	1.0244		1.6345	3.3553	4.1725	3.6854	2.7011	2.5031	3.6820	2.0576	2.3840
H10	3.7603	3.2651	4.6700	2.6302	3.6539	2.9169	2.1325	1.0227	1.6345		2.6208	3.6463	2.9463	3.3349	3.6318	4.1869	2.0647	2.5144
C11	2.9628	3.1658	3.9410	1.5325	2.1825	2.1939	2.2007	2.4743	3.3553	2.6208		1.1037	1.1008	2.5482	3.4903	2.7820	1.5368	2.1542
H12	3.2666	3.7644	4.1122	2.1637	2.4735	2.5635	3.0968	3.4066	4.1725	3.6463	1.1037		1.7646	2.7284	3.7155	2.5015	2.1431	2.4511
H13	2.5758	2.6916	3.5488	2.1815	2.5533	3.1064	2.5305	2.7149	3.6854	2.9463	1.1008	1.7646		2.7529	3.7789	3.0997	2.1532	3.0593
C14	1.4665	2.0190	2.0573	3.9367	4.7258	4.2494	4.3393	2.4318	2.7011	3.3349	2.5482	2.7284	2.7529		1.1152	1.1042	1.5391	2.1496
H15	2.1775	2.4901	2.4188	4.7278	5.6220	4.8820	5.0320	2.6752	2.5031	3.6318	3.4903	3.7155	3.7789	1.1152		1.7784	2.1562	2.4304
H16	2.1079	2.9351	2.4771	4.2042	4.8470	4.4226	4.8390	3.3901	3.6820	4.1869	2.7820	2.5015	3.0997	1.1042	1.7784		2.1647	2.4450
C17	2.4631	2.5688	3.3538	2.5800	3.5261	2.8229	2.9252	1.4782	2.0576	2.0647	1.5368	2.1431	2.1532	1.5391	2.1562	2.1647		1.1138
H18	3.4027	3.5937	4.1782	2.8113	3.7811	2.6031	3.2917	2.1643	2.3840	2.5144	2.1542	2.4511	3.0593	2.1496	2.4304	2.4450	1.1138

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	114.326	N1	C14	H16	109.359
N1	C14	C17	110.051	H2	N1	H3	107.415
H2	N1	C14	106.884	H3	N1	C14	110.251
C4	C11	H12	109.250	C4	C11	H13	110.809
C4	C11	C17	114.402	H5	C4	H6	107.455
H5	C4	H7	106.462	H5	C4	C11	110.893
H6	C4	H7	107.878	H6	C4	C11	111.649
H7	C4	C11	112.236	N8	C17	C11	110.291
N8	C17	C14	107.390	N8	C17	H18	112.475
H9	N8	H10	105.968	H9	N8	C17	109.274
H10	N8	C17	109.959	C11	C17	C14	111.881
C11	C17	H18	107.655	H12	C11	H13	106.345
H12	C11	C17	107.373	H13	C11	C17	108.303
C14	C17	H18	107.161	H15	C14	H16	106.507
H15	C14	C17	107.582	H16	C14	C17	108.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.444
2	H	0.198
3	H	0.187
4	C	-0.347
5	H	0.127
6	H	0.114
7	H	0.112
8	N	-0.436
9	H	0.192
10	H	0.194
11	C	-0.210
12	H	0.118
13	H	0.134
14	C	-0.113
15	H	0.094
16	H	0.119
17	C	-0.150
18	H	0.112

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

	x	y	z	Total
	0.047	1.401	1.171	1.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.344	0.360	0.767
y	0.360	-39.001	-0.403
z	0.767	-0.403	-41.408

Traceless
	x	y	z
x	3.860	0.360	0.767
y	0.360	-0.125	-0.403
z	0.767	-0.403	-3.735

Polar
3z²-r²	-7.470
x²-y²	2.657
xy	0.360
xz	0.767
yz	-0.403

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

	x	y	z
x	11.021	0.021	0.146
y	0.021	9.288	-0.006
z	0.146	-0.006	8.939

<r²> (average value of r²) Å²

<r²>	206.592
(<r²>)^1/2	14.373

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

using model chemistry: PBEPBE/6-311G**

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: PBEPBE/6-311G**

States and conformations

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