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	hartrees
Energy at 0K	-306.329716
Energy at 298.15K
HF Energy	-306.329716
Nuclear repulsion energy	239.467170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3089	13.03
2	A	3074	3074	25.66
3	A	3059	3059	25.58
4	A	3015	3015	24.71
5	A	3004	3004	8.53
6	A	2979	2979	50.42
7	A	1837	1837	332.03
8	A	1492	1492	0.44
9	A	1467	1467	3.23
10	A	1434	1434	5.89
11	A	1365	1365	14.68
12	A	1313	1313	2.30
13	A	1271	1271	4.75
14	A	1231	1231	4.53
15	A	1186	1186	6.54
16	A	1171	1171	2.63
17	A	1118	1118	175.77
18	A	1069	1069	13.50
19	A	1023	1023	60.61
20	A	985	985	28.62
21	A	917	917	3.81
22	A	874	874	8.44
23	A	852	852	20.10
24	A	781	781	3.07
25	A	667	667	3.43
26	A	624	624	4.23
27	A	519	519	2.43
28	A	474	474	2.53
29	A	201	201	1.42
30	A	144	144	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.894	0.002	0.004
C2	-0.032	1.212	0.172
C3	-1.410	0.669	-0.224
C4	-1.270	-0.824	0.128
O5	0.130	-1.141	-0.042
O6	2.093	-0.026	-0.074
H7	0.329	2.052	-0.427
H8	0.003	1.515	1.228
H9	-1.571	0.788	-1.303
H10	-2.246	1.142	0.302
H11	-1.844	-1.491	-0.525
H12	-1.547	-1.026	1.175

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5321	2.4084	2.3192	1.3755	1.2019	2.1695	2.1406	2.8976	3.3532	3.1625	2.8955
C2	1.5321		1.5327	2.3831	2.3677	2.4709	1.0937	1.0999	2.1731	2.2189	3.3274	2.8823
C3	2.4084	1.5327		1.5404	2.3826	3.5736	2.2314	2.1958	1.0976	1.0952	2.2233	2.2014
C4	2.3192	2.3831	1.5404		1.4449	3.4618	3.3377	2.8818	2.1764	2.2022	1.0956	1.1009
O5	1.3755	2.3677	2.3826	1.4449		2.2577	3.2223	2.9473	2.8631	3.3126	2.0615	2.0751
O6	1.2019	2.4709	3.5736	3.4618	2.2577		2.7482	2.9048	3.9485	4.5086	4.2242	3.9757
H7	2.1695	1.0937	2.2314	3.3377	3.2223	2.7482		1.7710	2.4445	2.8269	4.1574	3.9448
H8	2.1406	1.0999	2.1958	2.8818	2.9473	2.9048	1.7710		3.0683	2.4610	3.9398	2.9772
H9	2.8976	2.1731	1.0976	2.1764	2.8631	3.9485	2.4445	3.0683		1.7767	2.4229	3.0703
H10	3.3532	2.2189	1.0952	2.2022	3.3126	4.5086	2.8269	2.4610	1.7767		2.7887	2.4394
H11	3.1625	3.3274	2.2233	1.0956	2.0615	4.2242	4.1574	3.9398	2.4229	2.7887		1.7867
H12	2.8955	2.8823	2.2014	1.1009	2.0751	3.9757	3.9448	2.9772	3.0703	2.4394	1.7867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.595	C1	C2	H7	110.311
C1	C2	H8	107.703	C1	O5	C4	110.601
C2	C1	O5	108.916	C2	C1	O6	128.915
C2	C3	C4	101.697	C2	C3	H9	110.322
C2	C3	H10	114.171	C3	C2	H7	115.317
C3	C2	H8	111.984	C3	C4	O5	105.853
C3	C4	H11	113.944	C3	C4	H12	111.829
C4	C3	H9	110.051	C4	C3	H10	112.246
O5	C1	O6	122.167	O5	C4	H11	107.676
O5	C4	H12	108.432	H7	C2	H8	107.675
H9	C3	H10	108.239	H11	C4	H12	108.859

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

using model chemistry: B97D3/6-31G(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	0.447
2	C	-0.356
3	C	-0.238
4	C	-0.073
5	O	-0.226
6	O	-0.337
7	H	0.144
8	H	0.143
9	H	0.127
10	H	0.120
11	H	0.129
12	H	0.119

	x	y	z	Total
	-3.965	1.326	0.356	4.196
CHELPG
AIM
ESP

	x	y	z
x	8.421	0.433	-0.097
y	0.433	6.881	0.023
z	-0.097	0.023	5.689

<r²>	140.714
(<r²>)^1/2	11.862

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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