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	hartrees
Energy at 0K	-306.477963
Energy at 298.15K
HF Energy	-306.477963
Nuclear repulsion energy	242.489551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3028	6.63
2	A	3149	3014	20.99
3	A	3139	3005	18.11
4	A	3089	2957	20.11
5	A	3078	2946	4.71
6	A	3062	2930	39.87
7	A	1899	1818	419.37
8	A	1529	1463	1.38
9	A	1497	1433	7.11
10	A	1462	1399	8.78
11	A	1405	1344	24.46
12	A	1348	1290	2.36
13	A	1310	1254	12.91
14	A	1269	1214	11.07
15	A	1227	1174	30.26
16	A	1201	1150	2.15
17	A	1195	1143	192.67
18	A	1101	1054	47.70
19	A	1090	1043	40.70
20	A	1023	979	13.54
21	A	955	914	3.14
22	A	901	862	11.54
23	A	887	849	10.01
24	A	818	783	3.76
25	A	689	659	5.26
26	A	638	611	4.13
27	A	530	507	2.71
28	A	494	473	3.45
29	A	208	199	1.81
30	A	149	143	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-0.002	0.003
C2	-0.028	1.195	0.173
C3	-1.390	0.662	-0.227
C4	-1.256	-0.811	0.132
O5	0.125	-1.123	-0.046
O6	2.067	-0.029	-0.073
H7	0.339	2.030	-0.413
H8	0.007	1.485	1.224
H9	-1.540	0.772	-1.299
H10	-2.221	1.138	0.284
H11	-1.832	-1.474	-0.505
H12	-1.524	-1.002	1.172

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5111	2.3755	2.2872	1.3519	1.1906	2.1434	2.1126	2.8544	3.3155	3.1270	2.8532
C2	1.5111		1.5163	2.3522	2.3325	2.4383	1.0841	1.0905	2.1520	2.1970	3.2921	2.8394
C3	2.3755	1.5163		1.5216	2.3474	3.5287	2.2122	2.1754	1.0880	1.0856	2.1990	2.1779
C4	2.2872	2.3522	1.5216		1.4268	3.4205	3.3030	2.8388	2.1528	2.1803	1.0853	1.0905
O5	1.3519	2.3325	2.3474	1.4268		2.2297	3.1808	2.9032	2.8160	3.2748	2.0403	2.0533
O6	1.1906	2.4383	3.5287	3.4205	2.2297		2.7092	2.8670	3.8928	4.4587	4.1811	3.9236
H7	2.1434	1.0841	2.2122	3.3030	3.1808	2.7092		1.7565	2.4277	2.7986	4.1229	3.8954
H8	2.1126	1.0905	2.1754	2.8388	2.9032	2.8670	1.7565		3.0434	2.4429	3.8896	2.9213
H9	2.8544	2.1520	1.0880	2.1528	2.8160	3.8928	2.4277	3.0434		1.7611	2.4004	3.0420
H10	3.3155	2.1970	1.0856	2.1803	3.2748	4.4587	2.7986	2.4429	1.7611		2.7566	2.4205
H11	3.1270	3.2921	2.1990	1.0853	2.0403	4.1811	4.1229	3.8896	2.4004	2.7566		1.7694
H12	2.8532	2.8394	2.1779	1.0905	2.0533	3.9236	3.8954	2.9213	3.0420	2.4205	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.378	C1	C2	H7	110.273
C1	C2	H8	107.486	C1	O5	C4	110.768
C2	C1	O5	108.988	C2	C1	O6	128.584
C2	C3	C4	101.475	C2	C3	H9	110.360
C2	C3	H10	114.188	C3	C2	H7	115.571
C3	C2	H8	112.091	C3	C4	O5	105.480
C3	C4	H11	113.974	C3	C4	H12	111.917
C4	C3	H9	110.054	C4	C3	H10	112.415
O5	C1	O6	122.427	O5	C4	H11	107.846
O5	C4	H12	108.568	H7	C2	H8	107.740
H9	C3	H10	108.227	H11	C4	H12	108.814

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

using model chemistry: B1B95/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	0.256
2	C	-0.256
3	C	-0.245
4	C	-0.026
5	O	-0.181
6	O	-0.284
7	H	0.138
8	H	0.140
9	H	0.127
10	H	0.120
11	H	0.109
12	H	0.101

	x	y	z	Total
	-4.286	1.452	0.401	4.543
CHELPG
AIM
ESP

	x	y	z
x	8.632	0.371	-0.074
y	0.371	7.121	0.013
z	-0.074	0.013	5.883

<r²>	138.040
(<r²>)^1/2	11.749

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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