CCCBDB calculation results Page

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

Energy calculated at B1B95/CEP-31G

	hartrees
Energy at 0K	-49.456232
Energy at 298.15K	-49.470812
Nuclear repulsion energy	151.155185

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3569	7.12
2	A	3723	3565	2.32
3	A	3590	3437	0.83
4	A	3576	3424	9.40
5	A	3162	3028	85.65
6	A	3149	3015	67.60
7	A	3132	2999	16.17
8	A	3093	2961	80.46
9	A	3083	2952	12.31
10	A	3053	2923	43.82
11	A	2970	2844	161.84
12	A	2932	2808	120.08
13	A	1675	1604	66.40
14	A	1645	1575	69.41
15	A	1524	1459	8.58
16	A	1522	1457	10.00
17	A	1505	1441	11.29
18	A	1492	1428	5.09
19	A	1429	1369	1.16
20	A	1425	1365	14.60
21	A	1415	1355	4.27
22	A	1385	1327	16.72
23	A	1345	1288	0.38
24	A	1306	1251	1.29
25	A	1263	1209	4.83
26	A	1242	1189	7.86
27	A	1193	1142	2.63
28	A	1168	1118	4.89
29	A	1110	1063	15.89
30	A	1088	1042	4.53
31	A	1058	1013	8.68
32	A	1027	983	15.54
33	A	982	940	5.57
34	A	921	882	1.87
35	A	855	818	18.59
36	A	777	744	6.06
37	A	711	680	126.93
38	A	643	616	285.23
39	A	589	564	93.97
40	A	429	410	7.37
41	A	373	358	3.63
42	A	350	335	71.46
43	A	297	285	22.91
44	A	277	266	4.00
45	A	220	211	16.42
46	A	204	196	0.61
47	A	145	139	6.43
48	A	85	81	0.28

Unscaled Zero Point Vibrational Energy (zpe) 36931.1 cm^-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 35361.5 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/CEP-31G

A	B	C
0.18612	0.07219	0.06309

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

Geometric Data calculated at B1B95/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.965	-0.534	-0.685
H2	1.755	0.232	-1.322
H3	2.911	-0.897	-0.747
C4	-2.428	-0.305	-0.132
H5	-3.080	-1.115	-0.496
H6	-2.786	-0.008	0.869
H7	-2.574	0.552	-0.812
N8	0.036	1.498	-0.253
H9	0.531	2.281	0.170
H10	-0.854	1.776	-0.659
C11	-0.951	-0.768	-0.084
H12	-0.882	-1.701	0.501
H13	-0.578	-1.000	-1.093
C14	1.448	-0.283	0.663
H15	2.055	0.448	1.248
H16	1.433	-1.224	1.241
C17	0.001	0.265	0.563
H18	-0.357	0.458	1.599

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0193	1.0151	4.4333	5.0821	5.0269	4.6688	2.8360	3.2737	3.6450	2.9868	3.2977	2.6180	1.4652	2.1697	2.1137	2.4606	3.4048
H2	1.0193		1.7158	4.3820	5.0870	5.0484	4.3705	2.3883	2.8150	3.1032	3.1398	3.7443	2.6492	2.0741	2.5967	2.9659	2.5758	3.6120
H3	1.0151	1.7158		5.4067	6.0006	5.9889	5.6736	3.7752	4.0755	4.6184	3.9212	4.0737	3.5085	2.1225	2.5534	2.4989	3.3965	4.2449
C4	4.4333	4.3820	5.4067		1.1020	1.1040	1.1042	3.0553	3.9411	2.6617	1.5477	2.1765	2.1970	3.9563	4.7501	4.1988	2.5893	2.8050
H5	5.0821	5.0870	6.0006	1.1020		1.7821	1.7706	4.0739	5.0016	3.6521	2.1958	2.4839	2.5744	4.7476	5.6438	4.8370	3.5381	3.7794
H6	5.0269	5.0484	5.9889	1.1040	1.7821		1.7846	3.3899	4.0905	3.0414	2.2033	2.5746	3.1162	4.2485	4.8776	4.4067	2.8172	2.5797
H7	4.6688	4.3705	5.6736	1.1042	1.7706	1.7846		2.8314	3.6866	2.1161	2.2144	3.1085	2.5437	4.3643	5.0674	4.8395	2.9330	3.2769
N8	2.8360	2.3883	3.7752	3.0553	4.0739	3.3899	2.8314		1.0180	1.0165	2.4776	3.4129	2.7069	2.4510	2.7266	3.4051	1.4798	2.1600
H9	3.2737	2.8150	4.0755	3.9411	5.0016	4.0905	3.6866	1.0180		1.6910	3.3997	4.2386	3.6871	2.7679	2.6170	3.7746	2.1220	2.4808
H10	3.6450	3.1032	4.6184	2.6617	3.6521	3.0414	2.1161	1.0165	1.6910		2.6094	3.6654	2.8234	3.3594	3.7232	4.2233	2.1233	2.6613
C11	2.9868	3.1398	3.9212	1.5477	2.1958	2.2033	2.2144	2.4776	3.3997	2.6094		1.1040	1.1003	2.5594	3.5058	2.7657	1.5466	2.1660
H12	3.2977	3.7443	4.0737	2.1765	2.4839	2.5746	3.1085	3.4129	4.2386	3.6654	1.1040		1.7678	2.7325	3.7149	2.4767	2.1557	2.4788
H13	2.6180	2.6492	3.5085	2.1970	2.5744	3.1162	2.5437	2.7069	3.6871	2.8234	1.1003	1.7678		2.7757	3.8094	3.0892	2.1631	3.0701
C14	1.4652	2.0741	2.1225	3.9563	4.7476	4.2485	4.3643	2.4510	2.7679	3.3594	2.5594	2.7325	2.7757		1.1156	1.1043	1.5506	2.1640
H15	2.1697	2.5967	2.5534	4.7501	5.6438	4.8776	5.0674	2.7266	2.6170	3.7232	3.5058	3.7149	3.8094	1.1156		1.7834	2.1730	2.4370
H16	2.1137	2.9659	2.4989	4.1988	4.8370	4.4067	4.8395	3.4051	3.7746	4.2233	2.7657	2.4767	3.0892	1.1043	1.7834		2.1737	2.4818
C17	2.4606	2.5758	3.3965	2.5893	3.5381	2.8172	2.9330	1.4798	2.1220	2.1233	1.5466	2.1557	2.1631	1.5506	2.1730	2.1737		1.1129
H18	3.4048	3.6120	4.2449	2.8050	3.7794	2.5797	3.2769	2.1600	2.4808	2.6613	2.1660	2.4788	3.0701	2.1640	2.4370	2.4818	1.1129

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	113.745	N1	C14	H16	109.902
N1	C14	C17	109.324	H2	N1	H3	114.998
H2	N1	C14	111.940	H3	N1	C14	116.508
C4	C11	H12	109.186	C4	C11	H13	111.006
C4	C11	C17	113.613	H5	C4	H6	107.779
H5	C4	H7	106.755	H5	C4	C11	110.816
H6	C4	H7	107.833	H6	C4	C11	111.281
H7	C4	C11	112.155	N8	C17	C11	109.884
N8	C17	C14	107.941	N8	C17	H18	112.069
H9	N8	H10	112.432	H9	N8	C17	115.077
H10	N8	C17	115.294	C11	C17	C14	111.455
C11	C17	H18	107.958	H12	C11	H13	106.644
H12	C11	C17	107.666	H13	C11	C17	108.443
C14	C17	H18	107.544	H15	C14	H16	106.911
H15	C14	C17	108.066	H16	C14	C17	108.759

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	-0.544
2	H	0.274
3	H	0.247
4	C	-0.414
5	H	0.171
6	H	0.130
7	H	0.110
8	N	-0.599
9	H	0.250
10	H	0.250
11	C	-0.254
12	H	0.107
13	H	0.174
14	C	-0.228
15	H	0.133
16	H	0.124
17	C	-0.090
18	H	0.162

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

	x	y	z	Total
	-0.079	1.357	1.099	1.748
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.583	-0.010	0.847
y	-0.010	-37.331	-0.852
z	0.847	-0.852	-39.617

Traceless
	x	y	z
x	2.891	-0.010	0.847
y	-0.010	0.269	-0.852
z	0.847	-0.852	-3.160

Polar
3z²-r²	-6.319
x²-y²	1.748
xy	-0.010
xz	0.847
yz	-0.852

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

	x	y	z
x	9.205	-0.133	0.207
y	-0.133	7.688	-0.116
z	0.207	-0.116	7.540

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-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: B1B95/CEP-31G

States and conformations

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