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	hartrees
Energy at 0K	-304.400974
Energy at 298.15K
HF Energy	-304.195303
Nuclear repulsion energy	237.050310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3190	16.24
2	A	3184	3184	11.33
3	A	3173	3173	8.05
4	A	3120	3120	13.95
5	A	3102	3102	33.95
6	A	3100	3100	3.89
7	A	1806	1806	242.12
8	A	1592	1592	1.22
9	A	1567	1567	5.90
10	A	1540	1540	10.31
11	A	1403	1403	1.77
12	A	1396	1396	0.73
13	A	1355	1355	5.66
14	A	1292	1292	5.61
15	A	1248	1248	2.85
16	A	1208	1208	3.21
17	A	1136	1136	30.73
18	A	1104	1104	183.72
19	A	1031	1031	14.69
20	A	989	989	53.74
21	A	934	934	2.27
22	A	904	904	16.24
23	A	884	884	28.80
24	A	771	771	8.71
25	A	671	671	5.39
26	A	634	634	3.21
27	A	532	532	2.36
28	A	473	473	2.19
29	A	212	212	3.66
30	A	148	148	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	0.004	0.005
C2	-0.027	1.215	0.191
C3	-1.404	0.681	-0.250
C4	-1.310	-0.815	0.141
O5	0.121	-1.165	-0.044
O6	2.120	-0.031	-0.079
H7	0.339	2.059	-0.391
H8	-0.030	1.488	1.252
H9	-1.508	0.773	-1.333
H10	-2.242	1.179	0.237
H11	-1.893	-1.473	-0.499
H12	-1.577	-0.969	1.189

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5392	2.4190	2.3643	1.4074	1.2193	2.1684	2.1513	2.8637	3.3666	3.2035	2.9158
C2	1.5392		1.5408	2.4012	2.3955	2.4972	1.0888	1.0954	2.1702	2.2153	3.3441	2.8572
C3	2.4190	1.5408		1.5489	2.4030	3.5993	2.2264	2.1894	1.0921	1.0898	2.2231	2.1957
C4	2.3643	2.4012	1.5489		1.4844	3.5252	3.3557	2.8589	2.1754	2.2034	1.0877	1.0925
O5	1.4074	2.3955	2.4030	1.4844		2.2986	3.2498	2.9556	2.8406	3.3402	2.0882	2.1074
O6	1.2193	2.4972	3.5993	3.5252	2.2986		2.7638	2.9493	3.9219	4.5378	4.2857	4.0193
H7	2.1684	1.0888	2.2264	3.3557	3.2498	2.7638		1.7777	2.4400	2.7979	4.1802	3.9157
H8	2.1513	1.0954	2.1894	2.8589	2.9556	2.9493	1.7777		3.0622	2.4531	3.9119	2.9034
H9	2.8637	2.1702	1.0921	2.1754	2.8406	3.9219	2.4400	3.0622		1.7803	2.4269	3.0656
H10	3.3666	2.2153	1.0898	2.2034	3.3402	4.5378	2.7979	2.4531	1.7803		2.7746	2.4417
H11	3.2035	3.3441	2.2231	1.0877	2.0882	4.2857	4.1802	3.9119	2.4269	2.7746		1.7895
H12	2.9158	2.8572	2.1957	1.0925	2.1074	4.0193	3.9157	2.9034	3.0656	2.4417	1.7895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.514	C1	C2	H7	110.015
C1	C2	H8	108.310	C1	O5	C4	109.657
C2	C1	O5	108.697	C2	C1	O6	129.354
C2	C3	C4	102.008	C2	C3	H9	109.854
C2	C3	H10	113.625	C3	C2	H7	114.608
C3	C2	H8	111.183	C3	C4	O5	104.763
C3	C4	H11	113.806	C3	C4	H12	111.285
C4	C3	H9	109.704	C4	C3	H10	112.070
O5	C1	O6	121.944	O5	C4	H11	107.558
O5	C4	H12	108.779	H7	C2	H8	108.954
H9	C3	H10	109.362	H11	C4	H12	110.329

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

using model chemistry: B2PLYP/3-21G

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	0.674
2	C	-0.501
3	C	-0.432
4	C	-0.132
5	O	-0.493
6	O	-0.462
7	H	0.240
8	H	0.240
9	H	0.223
10	H	0.212
11	H	0.222
12	H	0.209

	x	y	z	Total
	-4.120	1.754	0.443	4.500
CHELPG
AIM
ESP

	x	y	z
x	7.591	0.530	-0.151
y	0.530	5.755	0.040
z	-0.151	0.040	4.771

<r²>	143.416
(<r²>)^1/2	11.976

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

using model chemistry: B2PLYP/3-21G

States and conformations

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