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	hartrees
Energy at 0K	-304.737608
Energy at 298.15K
HF Energy	-304.737608
Nuclear repulsion energy	243.355623

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	3283	2973	16.16	69.18	0.43	0.60
2	A	3273	2963	36.87	76.46	0.70	0.83
3	A	3258	2950	21.47	91.20	0.22	0.37
4	A	3204	2901	26.22	56.74	0.27	0.42
5	A	3201	2898	6.92	107.04	0.16	0.27
6	A	3195	2893	49.15	84.09	0.20	0.33
7	A	2058	1864	518.45	9.15	0.43	0.60
8	A	1659	1503	0.84	7.30	0.66	0.80
9	A	1624	1470	5.42	8.09	0.75	0.86
10	A	1589	1439	7.67	9.44	0.75	0.85
11	A	1540	1395	36.40	1.47	0.61	0.76
12	A	1467	1328	8.26	0.45	0.65	0.78
13	A	1432	1297	22.00	1.74	0.66	0.79
14	A	1371	1242	21.77	9.60	0.74	0.85
15	A	1329	1203	52.16	6.90	0.75	0.86
16	A	1307	1184	190.30	1.75	0.66	0.79
17	A	1306	1183	6.39	0.76	0.60	0.75
18	A	1201	1088	43.91	1.86	0.74	0.85
19	A	1191	1079	62.20	1.25	0.74	0.85
20	A	1078	976	6.24	5.26	0.72	0.84
21	A	997	903	6.15	9.07	0.10	0.19
22	A	967	876	9.81	1.94	0.35	0.52
23	A	950	861	7.91	7.70	0.10	0.18
24	A	873	791	5.45	5.03	0.15	0.27
25	A	741	671	9.87	3.03	0.38	0.55
26	A	696	630	6.12	1.63	0.66	0.79
27	A	583	528	6.18	1.17	0.72	0.84
28	A	532	482	6.55	1.24	0.43	0.61
29	A	216	195	2.37	0.07	0.74	0.85
30	A	153	139	1.04	0.33	0.73	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.880	-0.008	0.003
C2	-0.021	1.202	0.168
C3	-1.396	0.661	-0.216
C4	-1.246	-0.823	0.125
O5	0.130	-1.109	-0.042
O6	2.052	-0.030	-0.073
H7	0.338	2.025	-0.434
H8	0.022	1.504	1.210
H9	-1.568	0.784	-1.280
H10	-2.217	1.127	0.315
H11	-1.806	-1.480	-0.525
H12	-1.524	-1.032	1.154

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5179	2.3830	2.2801	1.3328	1.1741	2.1494	2.1174	2.8750	3.3133	3.1081	2.8551
C2	1.5179		1.5269	2.3674	2.3256	2.4232	1.0805	1.0864	2.1595	2.2024	3.2954	2.8674
C3	2.3830	1.5269		1.5309	2.3443	3.5196	2.2168	2.1806	1.0848	1.0822	2.2018	2.1816
C4	2.2801	2.3674	1.5309		1.4152	3.3971	3.3067	2.8639	2.1593	2.1867	1.0808	1.0855
O5	1.3328	2.3256	2.3443	1.4152		2.2037	3.1656	2.9000	2.8285	3.2612	2.0299	2.0423
O6	1.1741	2.4232	3.5196	3.3971	2.2037		2.7006	2.8501	3.9012	4.4396	4.1458	3.9105
H7	2.1494	1.0805	2.2168	3.3067	3.1656	2.7006		1.7530	2.4264	2.8095	4.1097	3.9155
H8	2.1174	1.0864	2.1806	2.8639	2.9000	2.8501	1.7530		3.0408	2.4407	3.9061	2.9707
H9	2.8750	2.1595	1.0848	2.1593	2.8285	3.9012	2.4264	3.0408		1.7553	2.3982	3.0369
H10	3.3133	2.2024	1.0822	2.1867	3.2612	4.4396	2.8095	2.4407	1.7553		2.7689	2.4174
H11	3.1081	3.2954	2.2018	1.0808	2.0299	4.1458	4.1097	3.9061	2.3982	2.7689		1.7603
H12	2.8551	2.8674	2.1816	1.0855	2.0423	3.9105	3.9155	2.9707	3.0369	2.4174	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.008	C1	C2	H7	110.497
C1	C2	H8	107.639	C1	O5	C4	112.107
C2	C1	O5	109.165	C2	C1	O6	127.896
C2	C3	C4	101.466	C2	C3	H9	110.406
C2	C3	H10	114.070	C3	C2	H7	115.393
C3	C2	H8	112.014	C3	C4	O5	105.378
C3	C4	H11	113.816	C3	C4	H12	111.856
C4	C3	H9	110.113	C4	C3	H10	112.474
O5	C1	O6	122.939	O5	C4	H11	108.086
O5	C4	H12	108.796	H7	C2	H8	107.994
H9	C3	H10	108.199	H11	C4	H12	108.705

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

using model chemistry: HF/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	0.598
2	C	-0.371
3	C	-0.290
4	C	-0.015
5	O	-0.412
6	O	-0.445
7	H	0.175
8	H	0.168
9	H	0.151
10	H	0.148
11	H	0.154
12	H	0.139

	x	y	z	Total
	-4.519	1.522	0.412	4.786
CHELPG
AIM
ESP

	x	y	z
x	7.483	0.330	-0.068
y	0.330	6.163	0.009
z	-0.068	0.009	5.358

<r²>	137.512
(<r²>)^1/2	11.727

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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