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	hartrees
Energy at 0K	-304.451471
Energy at 298.15K
HF Energy	-304.451471
Nuclear repulsion energy	236.014574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3068	6.91
2	A	3086	3058	15.97
3	A	3076	3048	13.09
4	A	3024	2996	14.77
5	A	3000	2973	4.67
6	A	2991	2964	36.06
7	A	1784	1768	235.71
8	A	1517	1504	0.80
9	A	1495	1481	7.48
10	A	1465	1452	12.07
11	A	1336	1324	1.61
12	A	1335	1323	0.23
13	A	1291	1279	6.59
14	A	1240	1229	4.86
15	A	1193	1182	2.58
16	A	1153	1142	2.33
17	A	1085	1075	35.42
18	A	1057	1048	137.58
19	A	1008	999	22.05
20	A	950	941	49.42
21	A	914	906	1.40
22	A	876	868	10.40
23	A	847	840	31.35
24	A	754	747	6.49
25	A	650	644	4.27
26	A	610	604	2.68
27	A	511	506	1.47
28	A	457	453	1.68
29	A	214	212	3.00
30	A	150	149	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.907	0.009	0.005
C2	-0.035	1.217	0.195
C3	-1.408	0.679	-0.258
C4	-1.311	-0.815	0.145
O5	0.124	-1.173	-0.045
O6	2.129	-0.027	-0.080
H7	0.335	2.079	-0.377
H8	-0.045	1.477	1.271
H9	-1.498	0.764	-1.354
H10	-2.261	1.182	0.221
H11	-1.906	-1.485	-0.491
H12	-1.575	-0.960	1.207

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5429	2.4238	2.3698	1.4190	1.2253	2.1813	2.1595	2.8641	3.3854	3.2240	2.9234
C2	1.5429		1.5423	2.3991	2.4071	2.5106	1.0993	1.1072	2.1790	2.2269	3.3575	2.8519
C3	2.4238	1.5423		1.5501	2.4131	3.6104	2.2385	2.1985	1.1033	1.1006	2.2332	2.2047
C4	2.3698	2.3991	1.5501		1.4911	3.5356	3.3696	2.8505	2.1846	2.2131	1.0992	1.1048
O5	1.4190	2.4071	2.4131	1.4911		2.3094	3.2762	2.9643	2.8458	3.3632	2.1023	2.1221
O6	1.2253	2.5106	3.6104	3.5356	2.3094		2.7824	2.9687	3.9247	4.5635	4.3101	4.0310
H7	2.1813	1.0993	2.2385	3.3696	3.2762	2.7824		1.7952	2.4591	2.8110	4.2121	3.9235
H8	2.1595	1.1072	2.1985	2.8505	2.9643	2.9687	1.7952		3.0848	2.4708	3.9177	2.8786
H9	2.8641	2.1790	1.1033	2.1846	2.8458	3.9247	2.4591	3.0848		1.7994	2.4432	3.0882
H10	3.3854	2.2269	1.1006	2.2131	3.3632	4.5635	2.8110	2.4708	1.7994		2.7836	2.4561
H11	3.2240	3.3575	2.2332	1.0992	2.1023	4.3101	4.2121	3.9177	2.4432	2.7836		1.8082
H12	2.9234	2.8519	2.2047	1.1048	2.1221	4.0310	3.9235	2.8786	3.0882	2.4561	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.561	C1	C2	H7	110.159
C1	C2	H8	108.026	C1	O5	C4	109.018
C2	C1	O5	108.646	C2	C1	O6	129.820
C2	C3	C4	101.760	C2	C3	H9	109.794
C2	C3	H10	113.789	C3	C2	H7	114.824
C3	C2	H8	111.091	C3	C4	O5	105.006
C3	C4	H11	113.822	C3	C4	H12	111.176
C4	C3	H9	109.692	C4	C3	H10	112.104
O5	C1	O6	121.528	O5	C4	H11	107.537
O5	C4	H12	108.751	H7	C2	H8	108.901
H9	C3	H10	109.461	H11	C4	H12	110.246

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

using model chemistry: PBEPBE/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	0.604
2	C	-0.520
3	C	-0.454
4	C	-0.194
5	O	-0.423
6	O	-0.435
7	H	0.250
8	H	0.252
9	H	0.236
10	H	0.223
11	H	0.235
12	H	0.224

	x	y	z	Total
	-3.976	1.617	0.431	4.314
CHELPG
AIM
ESP

	x	y	z
x	7.879	0.543	-0.154
y	0.543	6.045	0.045
z	-0.154	0.045	4.930

<r²>	144.040
(<r²>)^1/2	12.002

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

using model chemistry: PBEPBE/3-21G

States and conformations

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