CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-269.096340
Energy at 298.15K	-269.111196
Nuclear repulsion energy	263.624553

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3446	2.83
2	A	3595	3445	0.92
3	A	3513	3366	1.34
4	A	3504	3358	6.52
5	A	3141	3010	36.21
6	A	3138	3007	35.83
7	A	3117	2987	5.51
8	A	3073	2945	55.75
9	A	3068	2940	4.72
10	A	3049	2922	31.86
11	A	2953	2830	127.20
12	A	2932	2810	65.65
13	A	1643	1574	32.36
14	A	1625	1557	40.56
15	A	1493	1431	4.42
16	A	1485	1423	7.82
17	A	1477	1416	5.22
18	A	1461	1400	1.87
19	A	1437	1377	0.89
20	A	1424	1365	9.56
21	A	1402	1343	3.51
22	A	1383	1326	11.56
23	A	1338	1282	1.48
24	A	1300	1246	0.69
25	A	1288	1234	2.06
26	A	1263	1210	1.41
27	A	1198	1148	4.86
28	A	1168	1119	7.00
29	A	1123	1076	2.65
30	A	1085	1040	2.55
31	A	1077	1032	3.70
32	A	1019	977	1.64
33	A	992	950	27.36
34	A	944	905	25.86
35	A	926	887	45.88
36	A	880	843	121.65
37	A	829	794	16.23
38	A	772	740	0.62
39	A	626	600	16.34
40	A	450	431	5.38
41	A	385	369	4.99
42	A	344	330	35.86
43	A	284	272	28.63
44	A	268	257	23.81
45	A	241	231	10.69
46	A	219	209	3.89
47	A	149	143	6.36
48	A	83	80	1.23

Unscaled Zero Point Vibrational Energy (zpe) 36878.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 35341.1 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 mPW1PW91/cc-pVDZ

A	B	C
0.18882	0.07386	0.06410

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	1.934	-0.614	-0.666
H2	1.796	0.189	-1.282
H3	2.938	-0.778	-0.624
C4	-2.398	-0.321	-0.129
H5	-3.039	-1.146	-0.473
H6	-2.781	0.006	0.852
H7	-2.547	0.507	-0.840
N8	0.031	1.479	-0.323
H9	0.504	2.237	0.169
H10	-0.917	1.814	-0.482
C11	-0.942	-0.759	-0.048
H12	-0.869	-1.659	0.585
H13	-0.568	-1.051	-1.040
C14	1.435	-0.233	0.645
H15	2.041	0.549	1.155
H16	1.445	-1.111	1.311
C17	0.003	0.291	0.534
H18	-0.343	0.520	1.566

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	H7	N8	H9	H10	C11	H12	H13	C14	H15	H16	C17	H18
N1		1.0212	1.0178	4.3757	5.0049	4.9918	4.6221	2.8495	3.2970	3.7496	2.9458	3.2430	2.5679	1.4538	2.1633	2.0967	2.4476	3.3839
H2	1.0212		1.6346	4.3796	5.0800	5.0527	4.3764	2.3871	2.8230	3.2621	3.1494	3.7418	2.6804	2.0053	2.4757	2.9220	2.5542	3.5765
H3	1.0178	1.6346		5.3786	5.9896	5.9577	5.6370	3.6924	3.9550	4.6475	3.9226	4.0905	3.5414	2.0410	2.3937	2.4669	3.3317	4.1524
C4	4.3757	4.3796	5.3786		1.0996	1.1019	1.1013	3.0301	3.8804	2.6230	1.5229	2.1533	2.1705	3.9123	4.7029	4.1794	2.5651	2.7938
H5	5.0049	5.0800	5.9896	1.0996		1.7744	1.7632	4.0420	4.9406	3.6423	2.1738	2.4674	2.5361	4.7014	5.5974	4.8254	3.5113	3.7685
H6	4.9918	5.0527	5.9577	1.1019	1.7744		1.7795	3.3849	4.0292	2.9195	2.1850	2.5484	3.0965	4.2280	4.8621	4.3947	2.8159	2.5920
H7	4.6221	4.3764	5.6370	1.1013	1.7632	1.7795		2.8031	3.6494	2.1198	2.1919	3.0875	2.5257	4.3138	5.0030	4.8140	2.9038	3.2623
N8	2.8495	2.3871	3.6924	3.0301	4.0420	3.3849	2.8031		1.0200	1.0181	2.4564	3.3883	2.6970	2.4164	2.6628	3.3733	1.4650	2.1507
H9	3.2970	2.8230	3.9550	3.8804	4.9406	4.0292	3.6494	1.0200		1.6192	3.3342	4.1515	3.6635	2.6818	2.4867	3.6606	2.0421	2.3692
H10	3.7496	3.2621	4.6475	2.6230	3.6423	2.9195	2.1198	1.0181	1.6192		2.6101	3.6335	2.9397	3.3157	3.6100	4.1656	2.0487	2.4891
C11	2.9458	3.1494	3.9226	1.5229	2.1738	2.1850	2.1919	2.4564	3.3342	2.6101		1.1021	1.0995	2.5320	3.4728	2.7691	1.5281	2.1447
H12	3.2430	3.7418	4.0905	2.1533	2.4674	2.5484	3.0875	3.3883	4.1515	3.6335	1.1021		1.7608	2.7110	3.6974	2.4862	2.1366	2.4468
H13	2.5679	2.6804	3.5414	2.1705	2.5361	3.0965	2.5257	2.6970	3.6635	2.9397	1.0995	1.7608		2.7431	3.7667	3.0957	2.1458	3.0508
C14	1.4538	2.0053	2.0410	3.9123	4.7014	4.2280	4.3138	2.4164	2.6818	3.3157	2.5320	2.7110	2.7431		1.1126	1.1027	1.5297	2.1391
H15	2.1633	2.4757	2.3937	4.7029	5.5974	4.8621	5.0030	2.6628	2.4867	3.6100	3.4728	3.6974	3.7667	1.1126		1.7714	2.1468	2.4194
H16	2.0967	2.9220	2.4669	4.1794	4.8254	4.3947	4.8140	3.3733	3.6606	4.1656	2.7691	2.4862	3.0957	1.1027	1.7714		2.1567	2.4336
C17	2.4476	2.5542	3.3317	2.5651	3.5113	2.8159	2.9038	1.4650	2.0421	2.0487	1.5281	2.1366	2.1458	1.5297	2.1468	2.1567		1.1116
H18	3.3839	3.5765	4.1524	2.7938	3.7685	2.5920	3.2623	2.1507	2.3692	2.4891	2.1447	2.4468	3.0508	2.1391	2.4194	2.4336	1.1116

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	114.248	N1	C14	H16	109.429
N1	C14	C17	110.222	H2	N1	H3	106.580
H2	N1	C14	106.938	H3	N1	C14	110.087
C4	C11	H12	109.183	C4	C11	H13	110.690
C4	C11	C17	114.437	H5	C4	H6	107.412
H5	C4	H7	106.479	H5	C4	C11	110.945
H6	C4	H7	107.737	H6	C4	C11	111.701
H7	C4	C11	112.290	N8	C17	C11	110.290
N8	C17	C14	107.570	N8	C17	H18	112.447
H9	N8	H10	105.214	H9	N8	C17	109.215
H10	N8	C17	109.881	C11	C17	C14	111.802
C11	C17	H18	107.635	H12	C11	H13	106.222
H12	C11	C17	107.549	H13	C11	C17	108.399
C14	C17	H18	107.105	H15	C14	H16	106.185
H15	C14	C17	107.631	H16	C14	C17	108.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.206
2	H	0.088
3	H	0.080
4	C	-0.086
5	H	0.043
6	H	0.036
7	H	0.040
8	N	-0.178
9	H	0.086
10	H	0.081
11	C	-0.033
12	H	0.029
13	H	0.042
14	C	0.050
15	H	0.004
16	H	0.031
17	C	-0.109
18	H	0.002

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

	x	y	z	Total
	0.066	1.398	1.091	1.775
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.644	0.370	0.629
y	0.370	-38.163	-0.358
z	0.629	-0.358	-40.565

Traceless
	x	y	z
x	3.720	0.370	0.629
y	0.370	-0.059	-0.358
z	0.629	-0.358	-3.661

Polar
3z²-r²	-7.322
x²-y²	2.519
xy	0.370
xz	0.629
yz	-0.358

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	204.132
(<r²>)^1/2	14.287

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

using model chemistry: mPW1PW91/cc-pVDZ

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: mPW1PW91/cc-pVDZ

States and conformations

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