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	hartrees
Energy at 0K	-306.380784
Energy at 298.15K
HF Energy	-306.014905
Nuclear repulsion energy	241.017826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3160	8.69
2	A	3151	3151	21.70
3	A	3139	3139	13.87
4	A	3088	3088	19.94
5	A	3077	3077	5.56
6	A	3069	3069	37.76
7	A	1842	1842	386.45
8	A	1541	1541	0.71
9	A	1513	1513	5.74
10	A	1479	1479	7.98
11	A	1407	1407	14.73
12	A	1355	1355	1.14
13	A	1316	1316	6.42
14	A	1272	1272	7.74
15	A	1228	1228	11.18
16	A	1208	1208	3.31
17	A	1172	1172	211.02
18	A	1105	1105	10.06
19	A	1065	1065	74.97
20	A	1015	1015	22.76
21	A	945	945	4.90
22	A	901	901	9.62
23	A	881	881	22.42
24	A	809	809	5.02
25	A	683	683	3.96
26	A	641	641	4.18
27	A	535	535	3.27
28	A	490	490	3.03
29	A	210	210	2.09
30	A	149	149	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.886	-0.002	0.004
C2	-0.026	1.202	0.171
C3	-1.399	0.667	-0.223
C4	-1.269	-0.815	0.131
O5	0.126	-1.132	-0.047
O6	2.081	-0.029	-0.072
H7	0.337	2.032	-0.427
H8	0.012	1.502	1.219
H9	-1.557	0.782	-1.294
H10	-2.225	1.143	0.298
H11	-1.840	-1.476	-0.513
H12	-1.534	-1.011	1.171

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5195	2.3916	2.3065	1.3633	1.1975	2.1502	2.1218	2.8755	3.3282	3.1416	2.8701
C2	1.5195		1.5252	2.3693	2.3494	2.4519	1.0852	1.0911	2.1603	2.2036	3.3059	2.8589
C3	2.3916	1.5252		1.5292	2.3650	3.5518	2.2178	2.1833	1.0887	1.0867	2.2069	2.1857
C4	2.3065	2.3693	1.5292		1.4412	3.4466	3.3159	2.8617	2.1599	2.1857	1.0855	1.0904
O5	1.3633	2.3494	2.3650	1.4412		2.2453	3.1942	2.9247	2.8378	3.2901	2.0491	2.0621
O6	1.1975	2.4519	3.5518	3.4466	2.2453		2.7226	2.8790	3.9227	4.4779	4.2025	3.9468
H7	2.1502	1.0852	2.2178	3.3159	3.1942	2.7226		1.7595	2.4298	2.8071	4.1295	3.9135
H8	2.1218	1.0911	2.1833	2.8617	2.9247	2.8790	1.7595		3.0489	2.4456	3.9108	2.9508
H9	2.8755	2.1603	1.0887	2.1599	2.8378	3.9227	2.4298	3.0489		1.7637	2.4059	3.0481
H10	3.3282	2.2036	1.0867	2.1857	3.2901	4.4779	2.8071	2.4456	1.7637		2.7688	2.4252
H11	3.1416	3.3059	2.2069	1.0855	2.0491	4.2025	4.1295	3.9108	2.4059	2.7688		1.7730
H12	2.8701	2.8589	2.1857	1.0904	2.0621	3.9468	3.9135	2.9508	3.0481	2.4252	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.531	C1	C2	H7	110.163
C1	C2	H8	107.600	C1	O5	C4	110.625
C2	C1	O5	109.050	C2	C1	O6	128.568
C2	C3	C4	101.737	C2	C3	H9	110.355
C2	C3	H10	114.007	C3	C2	H7	115.306
C3	C2	H8	112.059	C3	C4	O5	105.500
C3	C4	H11	114.063	C3	C4	H12	112.008
C4	C3	H9	110.047	C4	C3	H10	112.238
O5	C1	O6	122.381	O5	C4	H11	107.549
O5	C4	H12	108.287	H7	C2	H8	107.895
H9	C3	H10	108.338	H11	C4	H12	109.137

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

using model chemistry: B2PLYP/Def2TZVPP

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	0.257
2	C	-0.142
3	C	-0.164
4	C	0.021
5	O	-0.234
6	O	-0.288
7	H	0.097
8	H	0.096
9	H	0.088
10	H	0.084
11	H	0.097
12	H	0.089

	x	y	z	Total
	-4.374	1.521	0.404	4.649
CHELPG
AIM
ESP

	x	y	z
x	8.957	0.367	-0.081
y	0.367	7.363	0.021
z	-0.081	0.021	6.038

<r²>	139.895
(<r²>)^1/2	11.828

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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