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	hartrees
Energy at 0K	-309.022006
Energy at 298.15K	-309.033613
HF Energy	-309.022006
Nuclear repulsion energy	255.530342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3700	28.62
2	A	3830	3686	20.62
3	A	3102	2986	35.55
4	A	3085	2969	35.57
5	A	3079	2964	27.09
6	A	3042	2929	23.30
7	A	3036	2923	18.27
8	A	3024	2911	19.63
9	A	2975	2864	76.91
10	A	2958	2848	30.02
11	A	1529	1472	2.73
12	A	1499	1443	4.41
13	A	1494	1438	5.35
14	A	1483	1428	1.99
15	A	1454	1399	8.82
16	A	1426	1372	16.37
17	A	1411	1358	11.01
18	A	1381	1330	5.52
19	A	1330	1281	19.40
20	A	1324	1275	2.31
21	A	1290	1242	31.24
22	A	1247	1200	57.13
23	A	1216	1170	4.94
24	A	1152	1109	10.81
25	A	1124	1082	53.63
26	A	1082	1042	4.45
27	A	1048	1009	105.61
28	A	1018	980	10.58
29	A	987	950	10.75
30	A	943	907	11.13
31	A	854	822	18.86
32	A	803	773	6.41
33	A	503	484	17.28
34	A	481	463	6.75
35	A	396	381	5.54
36	A	338	325	4.96
37	A	279	268	114.44
38	A	245	236	65.41
39	A	242	233	28.82
40	A	181	174	3.11
41	A	114	110	7.18
42	A	89	86	7.90

Atom	x (Å)	y (Å)	z (Å)
O1	1.196	1.328	-0.263
H2	2.035	1.700	0.025
O3	-2.690	-0.346	-0.161
H4	-3.448	0.226	-0.010
C5	2.200	-0.883	-0.040
H6	2.257	-1.007	-1.123
H7	3.148	-0.464	0.306
H8	2.086	-1.867	0.418
C9	1.033	0.028	0.325
H10	1.001	0.137	1.419
C11	-0.308	-0.525	-0.146
H12	-0.455	-1.518	0.286
H13	-0.285	-0.645	-1.232
C14	-1.500	0.340	0.235
H15	-1.504	0.515	1.319
H16	-1.430	1.312	-0.259

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9621	4.2326	4.7789	2.4381	2.7045	2.7103	3.3855	1.4363	2.0695	2.3897	3.3355	2.6504	2.9135	3.2328	2.6255
H2	0.9621		5.1527	5.6772	2.5891	2.9483	2.4499	3.5889	1.9726	2.3352	3.2362	4.0773	3.5303	3.7930	3.9499	3.4979
O3	4.2326	5.1527		0.9612	4.9207	5.0829	5.8579	5.0461	3.7736	4.0443	2.3890	2.5633	2.6498	1.4300	2.0826	2.0851
H4	4.7789	5.6772	0.9612		5.7551	5.9411	6.6389	5.9320	4.4976	4.6736	3.2310	3.4767	3.5003	1.9665	2.3720	2.3048
C5	2.4381	2.5891	4.9207	5.7551		1.0908	1.0928	1.0912	1.5243	2.1459	2.5352	2.7488	2.7657	3.9058	4.1853	4.2467
H6	2.7045	2.9483	5.0829	5.9411	1.0908		1.7688	1.7724	2.1596	3.0565	2.7865	3.0983	2.5698	4.2150	4.7348	4.4395
H7	2.7103	2.4499	5.8579	6.6389	1.0928	1.7688		1.7624	2.1712	2.4914	3.4859	3.7536	3.7659	4.7170	4.8604	4.9423
H8	3.3855	3.5889	5.0461	5.9320	1.0912	1.7724	1.7624		2.1695	2.4890	2.8018	2.5684	3.1363	4.2146	4.4017	4.7878
C9	1.4363	1.9726	3.7736	4.4976	1.5243	2.1596	2.1712	2.1695		1.0991	1.5254	2.1460	2.1482	2.5535	2.7678	2.8382
H10	2.0695	2.3352	4.0443	4.6736	2.1459	3.0565	2.4914	2.4890	1.0991		2.1450	2.4786	3.0481	2.7745	2.5356	3.1787
C11	2.3897	3.2362	2.3890	3.2310	2.5352	2.7865	3.4859	2.8018	1.5254	2.1450		1.0924	1.0927	1.5210	2.1580	2.1553
H12	3.3355	4.0773	2.5633	3.4767	2.7488	3.0983	3.7536	2.5684	2.1460	2.4786	1.0924		1.7590	2.1324	2.5101	3.0422
H13	2.6504	3.5303	2.6498	3.5003	2.7657	2.5698	3.7659	3.1363	2.1482	3.0481	1.0927	1.7590		2.1437	3.0554	2.4667
C14	2.9135	3.7930	1.4300	1.9665	3.9058	4.2150	4.7170	4.2146	2.5535	2.7745	1.5210	2.1324	2.1437		1.0981	1.0921
H15	3.2328	3.9499	2.0826	2.3720	4.1853	4.7348	4.8604	4.4017	2.7678	2.5356	2.1580	2.5101	3.0554	1.0981		1.7692
H16	2.6255	3.4979	2.0851	2.3048	4.2467	4.4395	4.9423	4.7878	2.8382	3.1787	2.1553	3.0422	2.4667	1.0921	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.841	O1	C9	H10	108.687
O1	C9	C11	107.539	H2	O1	C9	109.059
O3	C14	C11	108.061	O3	C14	H15	110.244
O3	C14	H16	110.811	H4	O3	C14	109.075
C5	C9	H10	108.682	C5	C9	C11	112.464
H6	C5	H7	108.199	H6	C5	H8	108.644
H6	C5	C9	110.242	H7	C5	H8	107.598
H7	C5	C9	111.047	H8	C5	C9	111.009
C9	C11	H12	108.996	C9	C11	H13	109.158
C9	C11	C14	113.902	H10	C9	C11	108.539
C11	C14	H15	109.914	C11	C14	H16	110.055
H12	C11	H13	107.220	H12	C11	C14	108.245
H13	C11	C14	109.108	H15	C14	H16	107.760

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)

using model chemistry: B3LYP/Def2TZVPP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.356
2	H	0.171
3	O	-0.342
4	H	0.176
5	C	-0.266
6	H	0.087
7	H	0.067
8	H	0.074
9	C	0.150
10	H	0.048
11	C	-0.061
12	H	0.058
13	H	0.060
14	C	-0.020
15	H	0.057
16	H	0.095

	x	y	z	Total
	1.168	0.705	1.418	1.967
CHELPG
AIM
ESP

	x	y	z
x	10.318	-0.175	0.051
y	-0.175	8.492	0.100
z	0.051	0.100	7.771

<r²>	225.044
(<r²>)^1/2	15.001

All results from a given calculation for C4H10O2 (1,3-Butanediol)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)