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	hartrees
Energy at 0K	-306.348250
Energy at 298.15K
HF Energy	-306.348250
Nuclear repulsion energy	237.710253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3220	35.60
2	A	3208	3208	10.82
3	A	3191	3191	17.04
4	A	3125	3125	28.56
5	A	3121	3121	42.94
6	A	3116	3116	14.75
7	A	1804	1804	393.47
8	A	1558	1558	2.05
9	A	1543	1543	14.00
10	A	1508	1508	18.36
11	A	1412	1412	3.83
12	A	1388	1388	2.14
13	A	1345	1345	6.65
14	A	1272	1272	5.51
15	A	1246	1246	5.68
16	A	1210	1210	2.13
17	A	1177	1177	254.08
18	A	1128	1128	17.66
19	A	1083	1083	30.31
20	A	1018	1018	61.63
21	A	955	955	10.32
22	A	922	922	7.27
23	A	886	886	23.25
24	A	810	810	12.66
25	A	677	677	3.40
26	A	646	646	7.97
27	A	535	535	4.30
28	A	477	477	4.23
29	A	194	194	4.62
30	A	143	143	1.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.897	-0.003	0.004
C2	-0.015	1.214	0.160
C3	-1.413	0.684	-0.209
C4	-1.305	-0.820	0.125
O5	0.118	-1.151	-0.047
O6	2.119	-0.037	-0.065
H7	0.340	2.029	-0.470
H8	0.038	1.546	1.202
H9	-1.600	0.821	-1.277
H10	-2.218	1.167	0.346
H11	-1.868	-1.465	-0.547
H12	-1.576	-1.037	1.162

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5291	2.4192	2.3519	1.3882	1.2242	2.1595	2.1390	2.9251	3.3454	3.1766	2.9206
C2	1.5291		1.5393	2.4085	2.3775	2.4843	1.0897	1.0950	2.1752	2.2110	3.3334	2.9164
C3	2.4192	1.5393		1.5445	2.3950	3.6073	2.2242	2.1999	1.0931	1.0911	2.2226	2.2063
C4	2.3519	2.4085	1.5445		1.4710	3.5174	3.3429	2.9261	2.1791	2.1981	1.0888	1.0936
O5	1.3882	2.3775	2.3950	1.4710		2.2900	3.2153	2.9734	2.8905	3.3144	2.0727	2.0849
O6	1.2242	2.4843	3.6073	3.5174	2.2900		2.7563	2.9061	4.0044	4.5199	4.2629	4.0203
H7	2.1595	1.0897	2.2242	3.3429	3.2153	2.7563		1.7667	2.4231	2.8197	4.1339	3.9664
H8	2.1390	1.0950	2.1999	2.9261	2.9734	2.9061	1.7667		3.0588	2.4425	3.9701	3.0460
H9	2.9251	2.1752	1.0931	2.1791	2.8905	4.0044	2.4231	3.0588		1.7712	2.4153	3.0666
H10	3.3454	2.2110	1.0911	2.1981	3.3144	4.5199	2.8197	2.4425	1.7712		2.8014	2.4359
H11	3.1766	3.3334	2.2226	1.0888	2.0727	4.2629	4.1339	3.9701	2.4153	2.8014		1.7861
H12	2.9206	2.9164	2.2063	1.0936	2.0849	4.0203	3.9664	3.0460	3.0666	2.4359	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.074	C1	C2	H7	109.958
C1	C2	H8	108.054	C1	O5	C4	110.654
C2	C1	O5	109.074	C2	C1	O6	128.580
C2	C3	C4	102.707	C2	C3	H9	110.288
C2	C3	H10	113.293	C3	C2	H7	114.480
C3	C2	H8	112.148	C3	C4	O5	105.135
C3	C4	H11	114.019	C3	C4	H12	112.377
C4	C3	H9	110.243	C4	C3	H10	111.873
O5	C1	O6	122.346	O5	C4	H11	107.186
O5	C4	H12	107.861	H7	C2	H8	107.925
H9	C3	H10	108.367	H11	C4	H12	109.845

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

using model chemistry: wB97X-D/SDD

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	0.289
2	C	-0.508
3	C	-0.417
4	C	-0.237
5	O	-0.285
6	O	-0.251
7	H	0.261
8	H	0.245
9	H	0.230
10	H	0.228
11	H	0.231
12	H	0.214

	x	y	z	Total
	-5.140	2.194	0.506	5.611
CHELPG
AIM
ESP

	x	y	z
x	8.043	0.450	-0.094
y	0.450	6.141	0.036
z	-0.094	0.036	5.006

<r²>	143.217
(<r²>)^1/2	11.967

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

using model chemistry: wB97X-D/SDD

States and conformations

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