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	hartrees
Energy at 0K	-308.781997
Energy at 298.15K	-308.793666
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3898	3734	35.09
2	A	3880	3717	24.05
3	A	3153	3021	30.53
4	A	3136	3004	31.66
5	A	3133	3001	25.57
6	A	3089	2959	17.65
7	A	3077	2947	21.52
8	A	3055	2926	19.99
9	A	3014	2887	73.08
10	A	3000	2873	34.84
11	A	1504	1441	3.34
12	A	1477	1415	7.85
13	A	1467	1406	4.88
14	A	1463	1401	2.27
15	A	1448	1387	14.90
16	A	1418	1359	15.36
17	A	1388	1329	14.12
18	A	1361	1304	2.85
19	A	1311	1256	3.31
20	A	1308	1253	32.23
21	A	1282	1228	37.44
22	A	1246	1193	33.72
23	A	1212	1161	3.02
24	A	1153	1105	55.27
25	A	1139	1091	19.19
26	A	1100	1054	27.54
27	A	1080	1035	85.77
28	A	1045	1001	5.32
29	A	980	939	8.76
30	A	944	905	8.42
31	A	863	827	17.11
32	A	795	761	3.30
33	A	496	475	19.49
34	A	476	456	3.91
35	A	389	372	5.59
36	A	340	326	8.93
37	A	285	273	148.04
38	A	277	266	54.18
39	A	236	226	0.14
40	A	181	173	3.77
41	A	118	113	5.06
42	A	88	84	9.31

Atom	x (Å)	y (Å)	z (Å)
O1	1.149	1.323	-0.260
H2	2.007	1.683	-0.026
O3	-2.661	-0.343	-0.171
H4	-3.413	0.232	-0.017
C5	2.194	-0.860	-0.045
H6	2.244	-0.987	-1.132
H7	3.142	-0.424	0.297
H8	2.096	-1.847	0.421
C9	1.024	0.029	0.328
H10	0.991	0.137	1.426
C11	-0.301	-0.536	-0.142
H12	-0.438	-1.536	0.289
H13	-0.278	-0.648	-1.233
C14	-1.480	0.328	0.246
H15	-1.486	0.480	1.338
H16	-1.392	1.311	-0.233

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9600	4.1588	4.6965	2.4296	2.7007	2.7076	3.3775	1.4263	2.0673	2.3608	3.3150	2.6208	2.8557	3.1946	2.5408
H2	0.9600		5.0910	5.6111	2.5500	2.8995	2.4146	3.5595	1.9567	2.3523	3.2048	4.0546	3.4809	3.7512	3.9386	3.4257
O3	4.1588	5.0910		0.9589	4.8842	5.0396	5.8217	5.0240	3.7367	4.0147	2.3674	2.5643	2.6261	1.4208	2.0817	2.0859
H4	4.6965	5.6111	0.9589		5.7124	5.8933	6.5943	5.9041	4.4543	4.6350	3.2071	3.4738	3.4753	1.9531	2.3680	2.3015
C5	2.4296	2.5500	4.8842	5.7124		1.0956	1.0971	1.0958	1.5167	2.1459	2.5186	2.7379	2.7518	3.8722	4.1534	4.1964
H6	2.7007	2.8995	5.0396	5.8933	1.0956		1.7783	1.7811	2.1573	3.0620	2.7683	3.0843	2.5475	4.1827	4.7079	4.3943
H7	2.7076	2.4146	5.8217	6.5943	1.0971	1.7783		1.7702	2.1661	2.4928	3.4726	3.7480	3.7533	4.6822	4.8284	4.8828
H8	3.3775	3.5595	5.0240	5.9041	1.0958	1.7811	1.7702		2.1632	2.4835	2.7897	2.5563	3.1322	4.1889	4.3688	4.7506
C9	1.4263	1.9567	3.7367	4.4543	1.5167	2.1573	2.1661	2.1632		1.1037	1.5155	2.1417	2.1429	2.5224	2.7423	2.7915
H10	2.0673	2.3523	4.0147	4.6350	2.1459	3.0620	2.4928	2.4835	1.1037		2.1408	2.4765	3.0495	2.7449	2.5022	3.1322
C11	2.3608	3.2048	2.3674	3.2071	2.5186	2.7683	3.4726	2.7897	1.5155	2.1408		1.0967	1.0970	1.5118	2.1506	2.1473
H12	3.3150	4.0546	2.5643	3.4738	2.7379	3.0843	3.7480	2.5563	2.1417	2.4765	1.0967		1.7689	2.1354	2.5023	3.0476
H13	2.6208	3.4809	2.6261	3.4753	2.7518	2.5475	3.7533	3.1322	2.1429	3.0495	1.0970	1.7689		2.1407	3.0560	2.4654
C14	2.8557	3.7512	1.4208	1.9531	3.8722	4.1827	4.6822	4.1889	2.5224	2.7449	1.5118	2.1354	2.1407		1.1024	1.0976
H15	3.1946	3.9386	2.0817	2.3680	4.1534	4.7079	4.8284	4.3688	2.7423	2.5022	2.1506	2.5023	3.0560	1.1024		1.7800
H16	2.5408	3.4257	2.0859	2.3015	4.1964	4.3943	4.8828	4.7506	2.7915	3.1322	2.1473	3.0476	2.4654	1.0976	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.251	O1	C9	H10	108.928
O1	C9	C11	106.699	H2	O1	C9	108.584
O3	C14	C11	107.621	O3	C14	H15	110.552
O3	C14	H16	111.195	H4	O3	C14	108.756
C5	C9	H10	108.932	C5	C9	C11	112.321
H6	C5	H7	108.390	H6	C5	H8	108.729
H6	C5	C9	110.306	H7	C5	H8	107.653
H7	C5	C9	110.912	H8	C5	C9	110.763
C9	C11	H12	109.087	C9	C11	H13	109.166
C9	C11	C14	112.859	H10	C9	C11	108.617
C11	C14	H15	109.715	C11	C14	H16	109.737
H12	C11	H13	107.480	H12	C11	C14	108.854
H13	C11	C14	109.251	H15	C14	H16	108.018

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

using model chemistry: B1B95/aug-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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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	-0.567
2	H	0.087
3	O	-0.503
4	H	0.108
5	C	0.660
6	H	-0.108
7	H	-0.233
8	H	-0.162
9	C	0.738
10	H	-0.449
11	C	0.531
12	H	-0.298
13	H	-0.317
14	C	1.205
15	H	-0.367
16	H	-0.325

	x	y	z	Total
	1.265	0.650	1.383	1.984
CHELPG
AIM
ESP

	x	y	z
x	10.676	-0.138	0.018
y	-0.138	8.899	0.101
z	0.018	0.101	8.194

<r²>	222.463
(<r²>)^1/2	14.915

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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