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	hartrees
Energy at 0K	-304.677758
Energy at 298.15K
HF Energy	-304.677758
Nuclear repulsion energy	238.940976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3061	6.13
2	A	3192	3054	14.40
3	A	3184	3046	8.29
4	A	3123	2988	13.23
5	A	3103	2969	31.27
6	A	3101	2966	2.93
7	A	1873	1792	286.43
8	A	1569	1501	1.04
9	A	1541	1474	8.82
10	A	1511	1445	14.23
11	A	1393	1333	1.83
12	A	1384	1324	1.11
13	A	1343	1285	7.97
14	A	1285	1230	7.18
15	A	1240	1186	4.34
16	A	1202	1150	3.34
17	A	1142	1093	180.03
18	A	1116	1068	46.87
19	A	1049	1003	22.87
20	A	1007	964	50.75
21	A	943	902	2.71
22	A	912	873	13.62
23	A	890	852	17.48
24	A	793	759	5.71
25	A	679	649	6.89
26	A	632	604	3.52
27	A	527	504	2.00
28	A	478	457	2.51
29	A	220	210	3.76
30	A	150	144	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.896	0.004	0.006
C2	-0.030	1.203	0.199
C3	-1.390	0.673	-0.261
C4	-1.297	-0.807	0.146
O5	0.120	-1.150	-0.045
O6	2.102	-0.031	-0.082
H7	0.341	2.059	-0.361
H8	-0.045	1.454	1.265
H9	-1.470	0.750	-1.347
H10	-2.237	1.176	0.202
H11	-1.886	-1.475	-0.477
H12	-1.554	-0.945	1.199

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5271	2.3966	2.3419	1.3916	1.2097	2.1601	2.1385	2.8259	3.3508	3.1870	2.8857
C2	1.5271		1.5308	2.3769	2.3708	2.4791	1.0878	1.0954	2.1610	2.2076	3.3277	2.8177
C3	2.3966	1.5308		1.5378	2.3772	3.5666	2.2204	2.1791	1.0918	1.0889	2.2145	2.1852
C4	2.3419	2.3769	1.5378		1.4702	3.4934	3.3402	2.8162	2.1651	2.1956	1.0870	1.0923
O5	1.3916	2.3708	2.3772	1.4702		2.2761	3.2327	2.9198	2.7998	3.3211	2.0775	2.0959
O6	1.2097	2.4791	3.5666	3.4934	2.2761		2.7473	2.9374	3.8694	4.5127	4.2592	3.9803
H7	2.1601	1.0878	2.2204	3.3402	3.2327	2.7473		1.7771	2.4429	2.7831	4.1789	3.8796
H8	2.1385	1.0954	2.1791	2.8162	2.9198	2.9374	1.7771		3.0577	2.4520	3.8732	2.8351
H9	2.8259	2.1610	1.0918	2.1651	2.7998	3.8694	2.4429	3.0577		1.7804	2.4252	3.0600
H10	3.3508	2.2076	1.0889	2.1956	3.3211	4.5127	2.7831	2.4520	1.7804		2.7589	2.4408
H11	3.1870	3.3277	2.2145	1.0870	2.0775	4.2592	4.1789	3.8732	2.4252	2.7589		1.7887
H12	2.8857	2.8177	2.1852	1.0923	2.0959	3.9803	3.8796	2.8351	3.0600	2.4408	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.204	C1	C2	H7	110.261
C1	C2	H8	108.132	C1	O5	C4	109.806
C2	C1	O5	108.553	C2	C1	O6	129.509
C2	C3	C4	101.534	C2	C3	H9	109.837
C2	C3	H10	113.787	C3	C2	H7	114.924
C3	C2	H8	111.061	C3	C4	O5	104.398
C3	C4	H11	113.959	C3	C4	H12	111.241
C4	C3	H9	109.675	C4	C3	H10	112.288
O5	C1	O6	121.932	O5	C4	H11	107.722
O5	C4	H12	108.862	H7	C2	H8	108.968
H9	C3	H10	109.465	H11	C4	H12	110.329

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

using model chemistry: B1B95/3-21G

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	0.684
2	C	-0.546
3	C	-0.477
4	C	-0.176
5	O	-0.497
6	O	-0.474
7	H	0.264
8	H	0.264
9	H	0.247
10	H	0.234
11	H	0.246
12	H	0.232

	x	y	z	Total
	-4.239	1.776	0.477	4.620
CHELPG
AIM
ESP

	x	y	z
x	7.483	0.499	-0.145
y	0.499	5.731	0.039
z	-0.145	0.039	4.794

<r²>	141.100
(<r²>)^1/2	11.879

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

using model chemistry: B1B95/3-21G

States and conformations

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