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	hartrees
Energy at 0K	-304.721695
Energy at 298.15K
HF Energy	-304.721695
Nuclear repulsion energy	242.931641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3301	2984	32.36	90.87	0.40	0.57
2	A	3295	2979	12.82	70.40	0.67	0.80
3	A	3270	2957	27.52	98.06	0.25	0.41
4	A	3220	2911	45.61	105.77	0.19	0.32
5	A	3216	2908	28.02	75.05	0.21	0.34
6	A	3213	2905	7.21	112.34	0.15	0.25
7	A	2039	1844	592.78	14.38	0.41	0.58
8	A	1665	1505	0.87	6.00	0.71	0.83
9	A	1629	1473	7.34	6.72	0.75	0.86
10	A	1592	1440	9.52	7.78	0.75	0.86
11	A	1542	1394	39.85	1.45	0.59	0.74
12	A	1475	1334	6.67	0.16	0.64	0.78
13	A	1442	1304	23.53	1.05	0.73	0.85
14	A	1374	1242	33.68	8.19	0.74	0.85
15	A	1335	1207	58.86	6.03	0.74	0.85
16	A	1319	1192	204.19	1.76	0.69	0.82
17	A	1309	1184	4.83	0.53	0.62	0.77
18	A	1205	1090	17.03	1.38	0.64	0.78
19	A	1189	1075	97.57	2.59	0.75	0.86
20	A	1084	980	8.79	5.97	0.73	0.84
21	A	1001	905	7.86	9.47	0.11	0.20
22	A	973	880	9.49	1.50	0.37	0.54
23	A	955	863	9.64	9.00	0.09	0.16
24	A	877	793	6.81	5.87	0.14	0.25
25	A	738	667	10.42	3.31	0.33	0.50
26	A	697	631	6.68	1.86	0.60	0.75
27	A	583	527	8.11	1.35	0.72	0.83
28	A	530	479	6.65	1.53	0.50	0.66
29	A	217	196	3.15	0.14	0.64	0.78
30	A	154	139	1.16	0.48	0.74	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-0.010	0.002
C2	-0.018	1.201	0.165
C3	-1.397	0.664	-0.213
C4	-1.254	-0.821	0.126
O5	0.127	-1.111	-0.045
O6	2.059	-0.032	-0.070
H7	0.341	2.020	-0.443
H8	0.030	1.509	1.206
H9	-1.575	0.790	-1.276
H10	-2.212	1.133	0.323
H11	-1.811	-1.478	-0.525
H12	-1.523	-1.033	1.156

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5160	2.3834	2.2855	1.3340	1.1826	2.1464	2.1158	2.8800	3.3113	3.1100	2.8542
C2	1.5160		1.5271	2.3704	2.3260	2.4275	1.0809	1.0866	2.1605	2.2006	3.2968	2.8699
C3	2.3834	1.5271		1.5304	2.3455	3.5284	2.2161	2.1824	1.0850	1.0828	2.2040	2.1837
C4	2.2855	2.3704	1.5304		1.4216	3.4114	3.3075	2.8711	2.1600	2.1855	1.0799	1.0846
O5	1.3340	2.3260	2.3455	1.4216		2.2127	3.1629	2.9048	2.8326	3.2624	2.0306	2.0424
O6	1.1826	2.4275	3.5284	3.4114	2.2127		2.7023	2.8502	3.9159	4.4449	4.1567	3.9161
H7	2.1464	1.0809	2.2161	3.3075	3.1629	2.7023		1.7535	2.4243	2.8091	4.1079	3.9175
H8	2.1158	1.0866	2.1824	2.8711	2.9048	2.8502	1.7535		3.0415	2.4384	3.9125	2.9790
H9	2.8800	2.1605	1.0850	2.1600	2.8326	3.9159	2.4243	3.0415		1.7557	2.4008	3.0394
H10	3.3113	2.2006	1.0828	2.1855	3.2624	4.4449	2.8091	2.4384	1.7557		2.7745	2.4204
H11	3.1100	3.2968	2.2040	1.0799	2.0306	4.1567	4.1079	3.9125	2.4008	2.7745		1.7623
H12	2.8542	2.8699	2.1837	1.0846	2.0424	3.9161	3.9175	2.9790	3.0394	2.4204	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.114	C1	C2	H7	110.369
C1	C2	H8	107.634	C1	O5	C4	112.038
C2	C1	O5	109.236	C2	C1	O6	127.774
C2	C3	C4	101.660	C2	C3	H9	110.464
C2	C3	H10	113.870	C3	C2	H7	115.300
C3	C2	H8	112.131	C3	C4	O5	105.164
C3	C4	H11	114.092	C3	C4	H12	112.125
C4	C3	H9	110.194	C4	C3	H10	112.383
O5	C1	O6	122.988	O5	C4	H11	107.750
O5	C4	H12	108.417	H7	C2	H8	107.998
H9	C3	H10	108.175	H11	C4	H12	109.005

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

using model chemistry: HF/6-31+G**

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	0.501
2	C	-0.164
3	C	-0.297
4	C	0.037
5	O	-0.460
6	O	-0.559
7	H	0.180
8	H	0.178
9	H	0.156
10	H	0.152
11	H	0.143
12	H	0.132

	x	y	z	Total
	-5.008	1.776	0.466	5.334
CHELPG
AIM
ESP

	x	y	z
x	8.001	0.310	-0.082
y	0.310	6.476	0.019
z	-0.082	0.019	5.564

<r²>	138.440
(<r²>)^1/2	11.766

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

using model chemistry: HF/6-31+G**

States and conformations

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