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	hartrees
Energy at 0K	-306.509861
Energy at 298.15K
HF Energy	-306.509861
Nuclear repulsion energy	238.326421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3037	11.60
2	A	3035	3026	28.79
3	A	3025	3016	18.07
4	A	2985	2976	24.49
5	A	2972	2963	7.39
6	A	2960	2951	41.02
7	A	1776	1770	353.61
8	A	1488	1484	0.24
9	A	1466	1462	4.21
10	A	1434	1429	6.92
11	A	1348	1344	9.80
12	A	1305	1301	0.49
13	A	1265	1262	3.14
14	A	1221	1217	4.11
15	A	1180	1177	3.59
16	A	1161	1157	2.76
17	A	1092	1089	168.51
18	A	1063	1060	32.10
19	A	993	990	30.56
20	A	961	958	57.43
21	A	898	895	5.04
22	A	865	862	8.58
23	A	835	833	32.93
24	A	765	763	4.89
25	A	655	653	2.55
26	A	618	617	5.00
27	A	519	517	2.80
28	A	469	467	1.98
29	A	193	193	1.54
30	A	143	143	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	0.001	0.003
C2	-0.024	1.216	0.161
C3	-1.417	0.677	-0.209
C4	-1.286	-0.826	0.124
O5	0.130	-1.149	-0.044
O6	2.104	-0.029	-0.068
H7	0.332	2.040	-0.462
H8	0.030	1.545	1.208
H9	-1.607	0.811	-1.281
H10	-2.236	1.150	0.342
H11	-1.852	-1.481	-0.545
H12	-1.565	-1.048	1.163

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5341	2.4226	2.3403	1.3845	1.2070	2.1673	2.1426	2.9300	3.3567	3.1729	2.9190
C2	1.5341		1.5388	2.4005	2.3782	2.4762	1.0931	1.0989	2.1784	2.2203	3.3330	2.9159
C3	2.4226	1.5388		1.5445	2.3984	3.5942	2.2323	2.2038	1.0963	1.0946	2.2262	2.2086
C4	2.3403	2.4005	1.5445		1.4622	3.4881	3.3433	2.9205	2.1803	2.2030	1.0937	1.0985
O5	1.3845	2.3782	2.3984	1.4622		2.2697	3.2227	2.9721	2.8955	3.3212	2.0709	2.0833
O6	1.2070	2.4762	3.5942	3.4881	2.2697		2.7531	2.8993	3.9934	4.5162	4.2409	4.0019
H7	2.1673	1.0931	2.2323	3.3433	3.2227	2.7531		1.7677	2.4371	2.8345	4.1441	3.9719
H8	2.1426	1.0989	2.2038	2.9205	2.9721	2.8993	1.7677		3.0675	2.4580	3.9711	3.0447
H9	2.9300	2.1784	1.0963	2.1803	2.8955	3.9934	2.4371	3.0675		1.7730	2.4191	3.0703
H10	3.3567	2.2203	1.0946	2.2030	3.3212	4.5162	2.8345	2.4580	1.7730		2.8025	2.4401
H11	3.1729	3.3330	2.2262	1.0937	2.0709	4.2409	4.1441	3.9711	2.4191	2.8025		1.7852
H12	2.9190	2.9159	2.2086	1.0985	2.0833	4.0019	3.9719	3.0447	3.0703	2.4401	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.072	C1	C2	H7	110.035
C1	C2	H8	107.782	C1	O5	C4	110.563
C2	C1	O5	109.037	C2	C1	O6	128.821
C2	C3	C4	102.255	C2	C3	H9	110.391
C2	C3	H10	113.881	C3	C2	H7	114.974
C3	C2	H8	112.256	C3	C4	O5	105.788
C3	C4	H11	114.003	C3	C4	H12	112.268
C4	C3	H9	110.146	C4	C3	H10	112.054
O5	C1	O6	122.141	O5	C4	H11	107.365
O5	C4	H12	108.048	H7	C2	H8	107.497
H9	C3	H10	108.043	H11	C4	H12	109.047

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

using model chemistry: BLYP/cc-pVTZ

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	0.239
2	C	-0.196
3	C	-0.173
4	C	0.025
5	O	-0.198
6	O	-0.255
7	H	0.107
8	H	0.106
9	H	0.093
10	H	0.089
11	H	0.087
12	H	0.076

	x	y	z	Total
	-4.177	1.437	0.357	4.432
CHELPG
AIM
ESP

	x	y	z
x	9.223	0.421	-0.080
y	0.421	7.614	0.016
z	-0.080	0.016	6.137

<r²>	142.715
(<r²>)^1/2	11.946

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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