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	hartrees
Energy at 0K	-306.366211
Energy at 298.15K
HF Energy	-305.999858
Nuclear repulsion energy	241.069899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3152	8.67
2	A	3145	3145	19.39
3	A	3132	3132	13.96
4	A	3080	3080	19.42
5	A	3069	3069	5.63
6	A	3063	3063	36.19
7	A	1840	1840	408.42
8	A	1541	1541	0.80
9	A	1514	1514	6.10
10	A	1480	1480	8.30
11	A	1405	1405	15.86
12	A	1353	1353	1.43
13	A	1315	1315	6.31
14	A	1272	1272	8.10
15	A	1227	1227	11.63
16	A	1208	1208	3.04
17	A	1172	1172	210.19
18	A	1104	1104	10.48
19	A	1064	1064	76.55
20	A	1014	1014	22.29
21	A	944	944	4.74
22	A	900	900	10.69
23	A	880	880	21.79
24	A	808	808	5.03
25	A	683	683	4.02
26	A	641	641	4.28
27	A	535	535	3.71
28	A	491	491	3.09
29	A	211	211	2.22
30	A	150	150	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	-0.002	0.004
C2	-0.026	1.202	0.172
C3	-1.399	0.667	-0.225
C4	-1.268	-0.815	0.132
O5	0.126	-1.131	-0.047
O6	2.080	-0.029	-0.072
H7	0.338	2.034	-0.423
H8	0.010	1.499	1.222
H9	-1.555	0.781	-1.297
H10	-2.226	1.144	0.294
H11	-1.839	-1.479	-0.511
H12	-1.531	-1.011	1.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5197	2.3911	2.3055	1.3614	1.1973	2.1509	2.1223	2.8740	3.3288	3.1408	2.8675
C2	1.5197		1.5258	2.3692	2.3482	2.4515	1.0855	1.0915	2.1615	2.2045	3.3071	2.8570
C3	2.3911	1.5258		1.5298	2.3639	3.5508	2.2192	2.1842	1.0891	1.0870	2.2086	2.1874
C4	2.3055	2.3692	1.5298		1.4407	3.4455	3.3172	2.8597	2.1611	2.1865	1.0858	1.0908
O5	1.3614	2.3482	2.3639	1.4407		2.2438	3.1939	2.9226	2.8358	3.2899	2.0482	2.0609
O6	1.1973	2.4515	3.5508	3.4455	2.2438		2.7219	2.8798	3.9200	4.4781	4.2012	3.9440
H7	2.1509	1.0855	2.2192	3.3172	3.1939	2.7219		1.7600	2.4326	2.8078	4.1331	3.9127
H8	2.1223	1.0915	2.1842	2.8597	2.9226	2.8798	1.7600		3.0509	2.4474	3.9099	2.9460
H9	2.8740	2.1615	1.0891	2.1611	2.8358	3.9200	2.4326	3.0509		1.7642	2.4091	3.0508
H10	3.3288	2.2045	1.0870	2.1865	3.2899	4.4781	2.8078	2.4474	1.7642		2.7702	2.4284
H11	3.1408	3.3071	2.2086	1.0858	2.0482	4.2012	4.1331	3.9099	2.4091	2.7702		1.7738
H12	2.8675	2.8570	2.1874	1.0908	2.0609	3.9440	3.9127	2.9460	3.0508	2.4284	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.462	C1	C2	H7	110.185
C1	C2	H8	107.602	C1	O5	C4	110.699
C2	C1	O5	109.055	C2	C1	O6	128.526
C2	C3	C4	101.675	C2	C3	H9	110.386
C2	C3	H10	114.013	C3	C2	H7	115.350
C3	C2	H8	112.064	C3	C4	O5	105.420
C3	C4	H11	114.147	C3	C4	H12	112.084
C4	C3	H9	110.082	C4	C3	H10	112.238
O5	C1	O6	122.419	O5	C4	H11	107.495
O5	C4	H12	108.207	H7	C2	H8	107.889
H9	C3	H10	108.330	H11	C4	H12	109.170

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

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	1.042
2	C	-0.397
3	C	-0.257
4	C	0.066
5	O	-0.680
6	O	-0.748
7	H	0.164
8	H	0.183
9	H	0.165
10	H	0.150
11	H	0.155
12	H	0.157

	x	y	z	Total
	-4.478	1.544	0.417	4.755
CHELPG
AIM
ESP

	x	y	z
x	9.286	0.313	-0.081
y	0.313	7.692	0.027
z	-0.081	0.027	6.242

<r²>	139.940
(<r²>)^1/2	11.830

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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