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	hartrees
Energy at 0K	-308.636759
Energy at 298.15K	-308.648483
Nuclear repulsion energy	255.175587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3526	3.45
2	A	3684	3514	3.64
3	A	3164	3017	31.74
4	A	3143	2997	33.24
5	A	3141	2996	29.75
6	A	3102	2958	20.31
7	A	3083	2940	17.68
8	A	3059	2918	21.50
9	A	3015	2876	79.99
10	A	3004	2865	37.22
11	A	1568	1495	3.55
12	A	1538	1467	6.38
13	A	1534	1463	8.77
14	A	1523	1453	1.67
15	A	1475	1407	5.86
16	A	1449	1382	6.89
17	A	1443	1376	22.63
18	A	1397	1332	8.11
19	A	1353	1291	9.32
20	A	1338	1276	3.23
21	A	1300	1240	21.71
22	A	1261	1202	52.16
23	A	1226	1169	6.15
24	A	1172	1118	10.04
25	A	1135	1083	57.67
26	A	1106	1055	19.78
27	A	1066	1016	51.50
28	A	1024	977	50.75
29	A	1007	961	8.96
30	A	962	918	17.85
31	A	859	820	20.39
32	A	822	784	11.65
33	A	496	473	23.86
34	A	474	452	5.42
35	A	391	372	12.03
36	A	337	322	16.45
37	A	312	297	174.34
38	A	279	266	136.55
39	A	244	233	0.10
40	A	186	177	6.32
41	A	123	118	7.58
42	A	92	88	9.84

Atom	x (Å)	y (Å)	z (Å)
O1	1.134	1.333	-0.259
H2	1.979	1.751	-0.012
O3	-2.671	-0.359	-0.159
H4	-3.450	0.219	-0.075
C5	2.209	-0.860	-0.063
H6	2.245	-0.949	-1.151
H7	3.157	-0.429	0.280
H8	2.124	-1.862	0.368
C9	1.030	0.011	0.346
H10	1.014	0.118	1.442
C11	-0.302	-0.550	-0.120
H12	-0.464	-1.531	0.339
H13	-0.275	-0.694	-1.204
C14	-1.469	0.352	0.229
H15	-1.474	0.564	1.308
H16	-1.370	1.302	-0.304

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9747	4.1653	4.7206	2.4509	2.6913	2.7368	3.4037	1.4578	2.0936	2.3723	3.3341	2.6432	2.8243	3.1380	2.5043
H2	0.9747		5.1086	5.6414	2.6211	2.9426	2.4946	3.6354	2.0136	2.3896	3.2417	4.1065	3.5322	3.7292	3.8827	3.3918
O3	4.1653	5.1086		0.9736	4.9069	5.0496	5.8445	5.0529	3.7540	4.0456	2.3768	2.5479	2.6356	1.4492	2.1071	2.1150
H4	4.7206	5.6414	0.9736		5.7611	5.9122	6.6476	5.9664	4.5048	4.7150	3.2405	3.4853	3.4915	2.0082	2.4366	2.3562
C5	2.4509	2.6211	4.9069	5.7611		1.0932	1.0955	1.0938	1.5214	2.1564	2.5312	2.7856	2.7389	3.8838	4.1802	4.1888
H6	2.6913	2.9426	5.0496	5.9122	1.0932		1.7751	1.7762	2.1537	3.0629	2.7770	3.1464	2.5331	4.1705	4.7087	4.3425
H7	2.7368	2.4946	5.8445	6.6476	1.0955	1.7751		1.7679	2.1722	2.4984	3.4838	3.7851	3.7479	4.6914	4.8462	4.8816
H8	3.4037	3.6354	5.0529	5.9664	1.0938	1.7762	1.7679		2.1691	2.5120	2.8013	2.6098	3.0970	4.2229	4.4407	4.7619
C9	1.4578	2.0136	3.7540	4.5048	1.5214	2.1537	2.1722	2.1691		1.1015	1.5188	2.1475	2.1453	2.5254	2.7395	2.8022
H10	2.0936	2.3896	4.0456	4.7150	2.1564	3.0629	2.4984	2.5120	1.1015		2.1484	2.4739	3.0530	2.7729	2.5306	3.1828
C11	2.3723	3.2417	2.3768	3.2405	2.5312	2.7770	3.4838	2.8013	1.5188	2.1484		1.0952	1.0945	1.5153	2.1572	2.1460
H12	3.3341	4.1065	2.5479	3.4853	2.7856	3.1464	3.7851	2.6098	2.1475	2.4739	1.0952		1.7663	2.1369	2.5198	3.0434
H13	2.6432	3.5322	2.6356	3.4915	2.7389	2.5331	3.7479	3.0970	2.1453	3.0530	1.0945	1.7663		2.1387	3.0552	2.4485
C14	2.8243	3.7292	1.4492	2.0082	3.8838	4.1705	4.6914	4.2229	2.5254	2.7729	1.5153	2.1369	2.1387		1.1001	1.0944
H15	3.1380	3.8827	2.1071	2.4366	4.1802	4.7087	4.8462	4.4407	2.7395	2.5306	2.1572	2.5198	3.0552	1.1001		1.7761
H16	2.5043	3.3918	2.1150	2.3562	4.1888	4.3425	4.8816	4.7619	2.8022	3.1828	2.1460	3.0434	2.4485	1.0944	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.682	O1	C9	H10	108.978
O1	C9	C11	105.667	H2	O1	C9	110.155
O3	C14	C11	106.576	O3	C14	H15	110.746
O3	C14	H16	111.751	H4	O3	C14	110.429
C5	C9	H10	109.554	C5	C9	C11	112.726
H6	C5	H7	108.398	H6	C5	H8	108.614
H6	C5	C9	109.834	H7	C5	H8	107.716
H7	C5	C9	111.167	H8	C5	C9	111.024
C9	C11	H12	109.406	C9	C11	H13	109.273
C9	C11	C14	112.680	H10	C9	C11	109.112
C11	C14	H15	110.129	C11	C14	H16	109.577
H12	C11	H13	107.531	H12	C11	C14	108.818
H13	C11	C14	108.998	H15	C14	H16	108.062

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

using model chemistry: B1B95/6-31G

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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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	-0.621
2	H	0.365
3	O	-0.633
4	H	0.365
5	C	-0.460
6	H	0.173
7	H	0.143
8	H	0.159
9	C	0.047
10	H	0.143
11	C	-0.265
12	H	0.166
13	H	0.175
14	C	-0.062
15	H	0.132
16	H	0.175

	x	y	z	Total
	1.511	0.988	1.517	2.358
CHELPG
AIM
ESP

	x	y	z
x	8.682	0.015	0.162
y	0.015	7.105	0.010
z	0.162	0.010	6.279

<r²>	223.285
(<r²>)^1/2	14.943

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

using model chemistry: B1B95/6-31G

States and conformations

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