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	hartrees
Energy at 0K	-306.423025
Energy at 298.15K
HF Energy	-306.423025
Nuclear repulsion energy	241.477777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3172	7.31
2	A	3155	3155	18.92
3	A	3139	3139	20.41
4	A	3091	3091	18.55
5	A	3081	3081	6.54
6	A	3056	3056	43.77
7	A	1927	1927	388.41
8	A	1540	1540	0.68
9	A	1512	1512	5.62
10	A	1464	1464	8.33
11	A	1421	1421	23.03
12	A	1360	1360	2.95
13	A	1312	1312	12.74
14	A	1274	1274	10.99
15	A	1232	1232	40.55
16	A	1209	1209	12.21
17	A	1203	1203	170.40
18	A	1111	1111	51.84
19	A	1098	1098	29.83
20	A	1026	1026	9.97
21	A	953	953	3.12
22	A	913	913	6.99
23	A	890	890	9.71
24	A	820	820	3.59
25	A	696	696	4.86
26	A	649	649	4.57
27	A	536	536	2.99
28	A	495	495	3.86
29	A	215	215	1.66
30	A	145	145	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-0.001	0.003
C2	-0.030	1.206	0.169
C3	-1.402	0.662	-0.221
C4	-1.253	-0.823	0.130
O5	0.130	-1.125	-0.046
O6	2.074	-0.026	-0.072
H7	0.330	2.039	-0.433
H8	0.008	1.510	1.221
H9	-1.567	0.781	-1.295
H10	-2.234	1.130	0.306
H11	-1.828	-1.487	-0.517
H12	-1.526	-1.023	1.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5231	2.3908	2.2928	1.3538	1.1924	2.1581	2.1289	2.8818	3.3308	3.1356	2.8669
C2	1.5231		1.5263	2.3688	2.3456	2.4501	1.0893	1.0953	2.1650	2.2093	3.3095	2.8653
C3	2.3908	1.5263		1.5330	2.3602	3.5464	2.2228	2.1879	1.0933	1.0906	2.2108	2.1899
C4	2.2928	2.3688	1.5330		1.4262	3.4264	3.3182	2.8676	2.1679	2.1930	1.0910	1.0963
O5	1.3538	2.3456	2.3602	1.4262		2.2325	3.1931	2.9255	2.8411	3.2860	2.0463	2.0582
O6	1.1924	2.4501	3.5464	3.4264	2.2325		2.7266	2.8802	3.9249	4.4763	4.1897	3.9368
H7	2.1581	1.0893	2.2228	3.3182	3.1931	2.7266		1.7659	2.4343	2.8191	4.1345	3.9238
H8	2.1289	1.0953	2.1879	2.8676	2.9255	2.8802	1.7659		3.0568	2.4514	3.9210	2.9617
H9	2.8818	2.1650	1.0933	2.1679	2.8411	3.9249	2.4343	3.0568		1.7696	2.4114	3.0565
H10	3.3308	2.2093	1.0906	2.1930	3.2860	4.4763	2.8191	2.4514	1.7696		2.7738	2.4265
H11	3.1356	3.3095	2.2108	1.0910	2.0463	4.1897	4.1345	3.9210	2.4114	2.7738		1.7780
H12	2.8669	2.8653	2.1899	1.0963	2.0582	3.9368	3.9238	2.9617	3.0565	2.4265	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.262	C1	C2	H7	110.296
C1	C2	H8	107.669	C1	O5	C4	111.097
C2	C1	O5	109.099	C2	C1	O6	128.504
C2	C3	C4	101.481	C2	C3	H9	110.385
C2	C3	H10	114.149	C3	C2	H7	115.370
C3	C2	H8	112.095	C3	C4	O5	105.738
C3	C4	H11	113.751	C3	C4	H12	111.710
C4	C3	H9	110.145	C4	C3	H10	112.316
O5	C1	O6	122.395	O5	C4	H11	108.023
O5	C4	H12	108.655	H7	C2	H8	107.866
H9	C3	H10	108.248	H11	C4	H12	108.760

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	0.450
2	C	-0.391
3	C	-0.283
4	C	-0.099
5	O	-0.238
6	O	-0.349
7	H	0.169
8	H	0.165
9	H	0.147
10	H	0.142
11	H	0.150
12	H	0.137

	x	y	z	Total
	-4.170	1.390	0.380	4.412
CHELPG
AIM
ESP

	x	y	z
x	8.036	0.396	-0.085
y	0.396	6.587	0.016
z	-0.085	0.016	5.576

<r²>	138.775
(<r²>)^1/2	11.780

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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