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	hartrees
Energy at 0K	-60.382625
Energy at 298.15K	-60.394262
Nuclear repulsion energy	145.907848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3604	6.84
2	A	3755	3595	6.00
3	A	3173	3038	98.94
4	A	3166	3031	13.19
5	A	3152	3018	55.79
6	A	3118	2985	28.19
7	A	3096	2964	25.80
8	A	3059	2929	28.23
9	A	3033	2904	121.89
10	A	3027	2898	37.77
11	A	1532	1467	5.69
12	A	1500	1436	7.91
13	A	1498	1434	9.49
14	A	1486	1423	2.79
15	A	1463	1400	10.29
16	A	1425	1365	30.99
17	A	1417	1356	5.30
18	A	1365	1307	9.16
19	A	1326	1269	6.20
20	A	1310	1255	4.89
21	A	1273	1219	20.03
22	A	1241	1188	50.62
23	A	1210	1158	7.08
24	A	1149	1100	16.10
25	A	1128	1080	68.33
26	A	1093	1047	32.53
27	A	1063	1018	56.25
28	A	1027	983	38.56
29	A	993	950	10.29
30	A	948	907	15.80
31	A	851	815	21.72
32	A	812	777	5.39
33	A	482	461	27.06
34	A	462	442	3.20
35	A	379	363	10.38
36	A	333	319	42.87
37	A	315	302	175.46
38	A	291	279	145.24
39	A	234	224	0.29
40	A	182	174	7.02
41	A	120	115	5.43
42	A	91	87	11.85

Atom	x (Å)	y (Å)	z (Å)
O1	1.139	1.350	-0.259
H2	2.001	1.762	-0.045
O3	-2.697	-0.358	-0.165
H4	-3.482	0.217	-0.064
C5	2.234	-0.867	-0.060
H6	2.267	-0.969	-1.156
H7	3.191	-0.434	0.279
H8	2.146	-1.874	0.381
C9	1.039	0.016	0.350
H10	1.020	0.127	1.453
C11	-0.303	-0.559	-0.129
H12	-0.460	-1.552	0.324
H13	-0.274	-0.686	-1.222
C14	-1.482	0.348	0.238
H15	-1.492	0.540	1.330
H16	-1.384	1.313	-0.286

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9794	4.2002	4.7619	2.4803	2.7297	2.7718	3.4369	1.4701	2.1078	2.3963	3.3646	2.6588	2.8504	3.1790	2.5242
H2	0.9794		5.1559	5.6967	2.6393	2.9604	2.5190	3.6635	2.0328	2.4255	3.2721	4.1451	3.5437	3.7705	3.9483	3.4239
O3	4.2002	5.1559		0.9787	4.9584	5.0982	5.9054	5.1033	3.7898	4.0825	2.4024	2.5819	2.6636	1.4617	2.1195	2.1285
H4	4.7619	5.6967	0.9787		5.8181	5.9705	6.7136	6.0198	4.5443	4.7511	3.2729	3.5229	3.5283	2.0263	2.4505	2.3768
C5	2.4803	2.6393	4.9584	5.8181		1.1016	1.1036	1.1026	1.5414	2.1801	2.5569	2.8068	2.7706	3.9217	4.2183	4.2308
H6	2.7297	2.9604	5.0982	5.9705	1.1016		1.7892	1.7876	2.1787	3.0929	2.7977	3.1570	2.5574	4.2114	4.7522	4.3930
H7	2.7718	2.5190	5.9054	6.7136	1.1036	1.7892		1.7821	2.1999	2.5317	3.5203	3.8193	3.7852	4.7390	4.8974	4.9306
H8	3.4369	3.6635	5.1033	6.0198	1.1026	1.7876	1.7821		2.1898	2.5339	2.8254	2.6263	3.1362	4.2567	4.4672	4.8023
C9	1.4701	2.0328	3.7898	4.5443	1.5414	2.1787	2.1999	2.1898		1.1087	1.5368	2.1698	2.1658	2.5458	2.7640	2.8216
H10	2.1078	2.4255	4.0825	4.7511	2.1801	3.0929	2.5317	2.5339	1.1087		2.1734	2.5074	3.0814	2.7903	2.5483	3.1954
C11	2.3963	3.2721	2.4024	3.2729	2.5569	2.7977	3.5203	2.8254	1.5368	2.1734		1.1024	1.1014	1.5328	2.1790	2.1681
H12	3.3646	4.1451	2.5819	3.5229	2.8068	3.1570	3.8193	2.6263	2.1698	2.5074	1.1024		1.7819	2.1596	2.5402	3.0719
H13	2.6588	3.5437	2.6636	3.5283	2.7706	2.5574	3.7852	3.1362	2.1658	3.0814	1.1014	1.7819		2.1596	3.0821	2.4715
C14	2.8504	3.7705	1.4617	2.0263	3.9217	4.2114	4.7390	4.2567	2.5458	2.7903	1.5328	2.1596	2.1596		1.1081	1.1024
H15	3.1790	3.9483	2.1195	2.4505	4.2183	4.7522	4.8974	4.4672	2.7640	2.5483	2.1790	2.5402	3.0821	1.1081		1.7943
H16	2.5242	3.4239	2.1285	2.3768	4.2308	4.3930	4.9306	4.8023	2.8216	3.1954	2.1681	3.0719	2.4715	1.1024	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.872	O1	C9	H10	108.834
O1	C9	C11	105.651	H2	O1	C9	110.572
O3	C14	C11	106.676	O3	C14	H15	110.377
O3	C14	H16	111.456	H4	O3	C14	110.699
C5	C9	H10	109.621	C5	C9	C11	112.330
H6	C5	H7	108.458	H6	C5	H8	108.389
H6	C5	C9	109.925	H7	C5	H8	107.754
H7	C5	C9	111.480	H8	C5	C9	110.739
C9	C11	H12	109.500	C9	C11	H13	109.247
C9	C11	C14	112.070	H10	C9	C11	109.414
C11	C14	H15	110.161	C11	C14	H16	109.643
H12	C11	H13	107.908	H12	C11	C14	108.985
H13	C11	C14	109.037	H15	C14	H16	108.523

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

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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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	-0.476
2	H	0.331
3	O	-0.437
4	H	0.334
5	C	-0.396
6	H	0.151
7	H	0.153
8	H	0.133
9	C	-0.093
10	H	0.136
11	C	-0.134
12	H	0.130
13	H	0.137
14	C	-0.249
15	H	0.113
16	H	0.168

	x	y	z	Total
	1.691	0.899	1.692	2.556
CHELPG
AIM
ESP

	x	y	z
x	8.716	-0.116	0.105
y	-0.116	6.968	0.049
z	0.105	0.049	5.968

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G

States and conformations

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