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	hartrees
Energy at 0K	-304.814691
Energy at 298.15K
HF Energy	-304.814691
Nuclear repulsion energy	243.657948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3270	2971	17.17	78.43	0.32	0.48
2	A	3263	2965	31.43	70.63	0.67	0.80
3	A	3244	2947	27.84	107.28	0.18	0.30
4	A	3192	2900	31.04	32.87	0.46	0.63
5	A	3188	2897	16.75	50.40	0.22	0.36
6	A	3187	2896	30.22	200.68	0.11	0.19
7	A	2031	1845	580.63	13.23	0.38	0.55
8	A	1660	1509	1.30	3.61	0.69	0.81
9	A	1625	1477	7.03	4.26	0.75	0.85
10	A	1590	1445	9.26	4.98	0.75	0.86
11	A	1539	1398	36.44	0.65	0.30	0.46
12	A	1467	1333	7.09	0.23	0.66	0.79
13	A	1433	1302	20.71	0.86	0.71	0.83
14	A	1373	1247	23.40	4.48	0.71	0.83
15	A	1329	1208	41.28	3.09	0.73	0.85
16	A	1307	1188	145.07	0.55	0.57	0.73
17	A	1307	1187	71.11	0.49	0.72	0.84
18	A	1200	1091	27.83	1.06	0.72	0.84
19	A	1189	1080	87.66	1.58	0.74	0.85
20	A	1079	980	6.64	3.22	0.72	0.83
21	A	996	905	7.03	9.95	0.08	0.16
22	A	968	879	10.76	1.92	0.24	0.38
23	A	951	864	8.87	8.33	0.08	0.14
24	A	873	794	5.82	5.38	0.13	0.22
25	A	741	673	9.93	3.43	0.30	0.46
26	A	696	633	6.16	1.31	0.53	0.70
27	A	583	530	6.78	0.85	0.68	0.81
28	A	535	486	6.47	1.12	0.38	0.55
29	A	218	198	2.52	0.15	0.72	0.83
30	A	153	139	1.24	0.29	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-0.009	0.002
C2	-0.019	1.200	0.166
C3	-1.395	0.661	-0.214
C4	-1.247	-0.822	0.126
O5	0.130	-1.107	-0.044
O6	2.050	-0.031	-0.071
H7	0.339	2.019	-0.437
H8	0.027	1.502	1.206
H9	-1.569	0.785	-1.275
H10	-2.211	1.127	0.319
H11	-1.806	-1.477	-0.524
H12	-1.520	-1.032	1.153

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5149	2.3802	2.2790	1.3295	1.1738	2.1449	2.1118	2.8734	3.3073	3.1042	2.8499
C2	1.5149		1.5253	2.3653	2.3207	2.4194	1.0785	1.0845	2.1567	2.1985	3.2909	2.8644
C3	2.3802	1.5253		1.5283	2.3407	3.5167	2.2137	2.1785	1.0828	1.0803	2.1988	2.1793
C4	2.2790	2.3653	1.5283		1.4161	3.3961	3.3019	2.8620	2.1559	2.1823	1.0785	1.0833
O5	1.3295	2.3207	2.3407	1.4161		2.2011	3.1578	2.8948	2.8253	3.2556	2.0281	2.0392
O6	1.1738	2.4194	3.5167	3.3961	2.2011		2.6959	2.8419	3.9007	4.4330	4.1425	3.9042
H7	2.1449	1.0785	2.2137	3.3019	3.1578	2.6959		1.7502	2.4224	2.8055	4.1024	3.9103
H8	2.1118	1.0845	2.1785	2.8620	2.8948	2.8419	1.7502		3.0366	2.4368	3.9020	2.9693
H9	2.8734	2.1567	1.0828	2.1559	2.8253	3.9007	2.4224	3.0366		1.7524	2.3949	3.0330
H10	3.3073	2.1985	1.0803	2.1823	3.2556	4.4330	2.8055	2.4368	1.7524		2.7660	2.4148
H11	3.1042	3.2909	2.1988	1.0785	2.0281	4.1425	4.1024	3.9020	2.3949	2.7660		1.7581
H12	2.8499	2.8644	2.1793	1.0833	2.0392	3.9042	3.9103	2.9693	3.0330	2.4148	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.059	C1	C2	H7	110.467
C1	C2	H8	107.512	C1	O5	C4	112.171
C2	C1	O5	109.181	C2	C1	O6	127.824
C2	C3	C4	101.535	C2	C3	H9	110.419
C2	C3	H10	113.993	C3	C2	H7	115.388
C3	C2	H8	112.076	C3	C4	O5	105.240
C3	C4	H11	113.911	C3	C4	H12	111.991
C4	C3	H9	110.145	C4	C3	H10	112.424
O5	C1	O6	122.994	O5	C4	H11	108.021
O5	C4	H12	108.614	H7	C2	H8	108.029
H9	C3	H10	108.216	H11	C4	H12	108.828

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)

using model chemistry: HF/6-311+G(3df,2p)

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	C	1.378
2	C	-0.427
3	C	-0.218
4	C	0.211
5	O	-0.876
6	O	-0.924
7	H	0.146
8	H	0.168
9	H	0.145
10	H	0.129
11	H	0.133
12	H	0.134

	x	y	z	Total
	-4.796	1.609	0.435	5.077
CHELPG
AIM
ESP

	x	y	z
x	8.315	0.250	-0.056
y	0.250	6.923	0.009
z	-0.056	0.009	5.842

<r²>	137.583
(<r²>)^1/2	11.730

All results from a given calculation for C4H6O2 (γ–Butyrolactone)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)