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	hartrees
Energy at 0K	-306.287203
Energy at 298.15K
HF Energy	-305.968907
Nuclear repulsion energy	240.706095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3158	12.55
2	A	3151	3151	25.52
3	A	3138	3138	15.38
4	A	3084	3084	22.65
5	A	3074	3074	6.57
6	A	3066	3066	41.44
7	A	1862	1862	369.40
8	A	1543	1543	0.55
9	A	1514	1514	6.86
10	A	1481	1481	8.72
11	A	1410	1410	13.53
12	A	1359	1359	1.12
13	A	1318	1318	9.30
14	A	1274	1274	9.07
15	A	1228	1228	12.75
16	A	1209	1209	3.24
17	A	1170	1170	211.72
18	A	1105	1105	12.63
19	A	1070	1070	73.44
20	A	1015	1015	21.05
21	A	946	946	4.08
22	A	905	905	10.97
23	A	883	883	20.75
24	A	809	809	5.61
25	A	682	682	4.48
26	A	641	641	3.97
27	A	534	534	3.23
28	A	490	490	3.29
29	A	220	220	2.60
30	A	154	154	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	-0.002	0.004
C2	-0.029	1.203	0.178
C3	-1.398	0.667	-0.235
C4	-1.268	-0.814	0.138
O5	0.124	-1.135	-0.050
O6	2.082	-0.027	-0.074
H7	0.341	2.043	-0.407
H8	-0.004	1.490	1.234
H9	-1.534	0.769	-1.313
H10	-2.237	1.149	0.267
H11	-1.848	-1.485	-0.493
H12	-1.526	-0.992	1.186

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5245	2.3933	2.3072	1.3666	1.1975	2.1568	2.1297	2.8624	3.3400	3.1506	2.8636
C2	1.5245		1.5276	2.3679	2.3544	2.4563	1.0882	1.0944	2.1632	2.2103	3.3146	2.8420
C3	2.3933	1.5276		1.5322	2.3659	3.5522	2.2244	2.1859	1.0920	1.0900	2.2132	2.1878
C4	2.3072	2.3679	1.5322		1.4414	3.4480	3.3239	2.8471	2.1640	2.1929	1.0883	1.0937
O5	1.3666	2.3544	2.3659	1.4414		2.2496	3.2053	2.9248	2.8234	3.3005	2.0515	2.0665
O6	1.1975	2.4563	3.5522	3.4480	2.2496		2.7254	2.8922	3.9046	4.4891	4.2126	3.9415
H7	2.1568	1.0882	2.2244	3.3239	3.2053	2.7254		1.7661	2.4413	2.8100	4.1527	3.9032
H8	2.1297	1.0944	2.1859	2.8471	2.9248	2.8922	1.7661		3.0579	2.4567	3.9026	2.9117
H9	2.8624	2.1632	1.0920	2.1640	2.8234	3.9046	2.4413	3.0579		1.7709	2.4191	3.0576
H10	3.3400	2.2103	1.0900	2.1929	3.3005	4.4891	2.8100	2.4567	1.7709		2.7690	2.4365
H11	3.1506	3.3146	2.2132	1.0883	2.0515	4.2126	4.1527	3.9026	2.4191	2.7690		1.7789
H12	2.8636	2.8420	2.1878	1.0937	2.0665	3.9415	3.9032	2.9117	3.0576	2.4365	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.285	C1	C2	H7	110.158
C1	C2	H8	107.692	C1	O5	C4	110.470
C2	C1	O5	108.930	C2	C1	O6	128.554
C2	C3	C4	101.407	C2	C3	H9	110.228
C2	C3	H10	114.178	C3	C2	H7	115.477
C3	C2	H8	111.901	C3	C4	O5	105.390
C3	C4	H11	114.179	C3	C4	H12	111.765
C4	C3	H9	109.965	C4	C3	H10	112.407
O5	C1	O6	122.515	O5	C4	H11	107.563
O5	C4	H12	108.427	H7	C2	H8	108.027
H9	C3	H10	108.501	H11	C4	H12	109.227

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

using model chemistry: B2PLYP/6-311G**

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	0.354
2	C	-0.295
3	C	-0.276
4	C	0.012
5	O	-0.302
6	O	-0.305
7	H	0.152
8	H	0.150
9	H	0.135
10	H	0.129
11	H	0.127
12	H	0.119

	x	y	z	Total
	-4.190	1.491	0.415	4.467
CHELPG
AIM
ESP

	x	y	z
x	8.251	0.451	-0.092
y	0.451	6.665	0.018
z	-0.092	0.018	5.546

<r²>	139.970
(<r²>)^1/2	11.831

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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