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	hartrees
Energy at 0K	-304.554579
Energy at 298.15K
HF Energy	-304.554579
Nuclear repulsion energy	240.456495

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	3343	3019	24.15	83.57	0.55	0.71
2	A	3310	2988	6.85	70.87	0.60	0.75
3	A	3292	2972	20.16	92.87	0.24	0.38
4	A	3261	2944	30.38	100.84	0.20	0.34
5	A	3235	2921	21.72	80.23	0.19	0.32
6	A	3227	2914	6.95	83.05	0.18	0.31
7	A	1960	1770	461.34	11.00	0.46	0.63
8	A	1685	1522	0.81	11.56	0.69	0.81
9	A	1658	1497	7.09	13.05	0.74	0.85
10	A	1626	1468	12.41	11.81	0.75	0.85
11	A	1532	1383	13.33	1.75	0.69	0.81
12	A	1498	1353	0.46	0.89	0.66	0.80
13	A	1459	1318	2.84	3.26	0.73	0.84
14	A	1377	1244	11.92	15.40	0.74	0.85
15	A	1353	1221	5.88	11.36	0.74	0.85
16	A	1313	1185	10.30	2.17	0.75	0.86
17	A	1289	1164	291.22	1.25	0.55	0.71
18	A	1230	1111	9.76	0.74	0.75	0.86
19	A	1141	1030	63.54	6.74	0.73	0.84
20	A	1093	987	41.97	3.03	0.75	0.86
21	A	1003	906	11.21	6.07	0.17	0.28
22	A	984	888	16.17	2.92	0.17	0.29
23	A	953	860	11.62	12.00	0.14	0.25
24	A	870	785	11.13	10.07	0.14	0.25
25	A	732	661	9.33	4.00	0.54	0.70
26	A	704	636	11.78	4.43	0.57	0.73
27	A	582	526	11.08	2.65	0.72	0.84
28	A	519	469	6.93	1.96	0.60	0.75
29	A	197	178	4.83	0.12	0.67	0.80
30	A	146	132	1.57	0.68	0.71	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.891	-0.012	0.002
C2	0.003	1.203	0.152
C3	-1.399	0.685	-0.193
C4	-1.300	-0.819	0.111
O5	0.112	-1.125	-0.036
O6	2.091	-0.050	-0.066
H7	0.351	2.001	-0.486
H8	0.068	1.550	1.178
H9	-1.611	0.842	-1.243
H10	-2.180	1.164	0.379
H11	-1.837	-1.445	-0.579
H12	-1.589	-1.060	1.123

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5129	2.4020	2.3373	1.3588	1.2024	2.1411	2.1217	2.9227	3.3103	3.1358	2.9168
C2	1.5129		1.5343	2.4060	2.3385	2.4449	1.0791	1.0847	2.1641	2.1954	3.3067	2.9328
C3	2.4020	1.5343		1.5376	2.3634	3.5689	2.2090	2.1865	1.0825	1.0802	2.2084	2.1939
C4	2.3373	2.4060	1.5376		1.4525	3.4815	3.3217	2.9363	2.1655	2.1857	1.0755	1.0795
O5	1.3588	2.3385	2.3634	1.4525		2.2521	3.1676	2.9381	2.8806	3.2660	2.0488	2.0598
O6	1.2024	2.4449	3.5689	3.4815	2.2521		2.7226	2.8634	3.9860	4.4625	4.1999	3.9974
H7	2.1411	1.0791	2.2090	3.3217	3.1676	2.7226		1.7466	2.4013	2.8026	4.0831	3.9652
H8	2.1217	1.0847	2.1865	2.9363	2.9381	2.8634	1.7466		3.0302	2.4170	3.9606	3.0926
H9	2.9227	2.1641	1.0825	2.1655	2.8806	3.9860	2.4013	3.0302		1.7489	2.3922	3.0357
H10	3.3103	2.1954	1.0802	2.1857	3.2660	4.4625	2.8026	2.4170	1.7489		2.8001	2.4180
H11	3.1358	3.3067	2.2084	1.0755	2.0488	4.1999	4.0831	3.9606	2.3922	2.8001		1.7620
H12	2.9168	2.9328	2.1939	1.0795	2.0598	3.9974	3.9652	3.0926	3.0357	2.4180	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.042	C1	C2	H7	110.271
C1	C2	H8	108.404	C1	O5	C4	112.445
C2	C1	O5	108.928	C2	C1	O6	128.059
C2	C3	C4	103.113	C2	C3	H9	110.391
C2	C3	H10	113.070	C3	C2	H7	114.271
C3	C2	H8	112.064	C3	C4	O5	104.412
C3	C4	H11	114.214	C3	C4	H12	112.748
C4	C3	H9	110.277	C4	C3	H10	112.036
O5	C1	O6	123.009	O5	C4	H11	107.337
O5	C4	H12	107.976	H7	C2	H8	107.647
H9	C3	H10	107.930	H11	C4	H12	109.702

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

using model chemistry: HF/6-31G

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	0.787
2	C	-0.435
3	C	-0.383
4	C	0.023
5	O	-0.692
6	O	-0.534
7	H	0.228
8	H	0.222
9	H	0.197
10	H	0.192
11	H	0.203
12	H	0.190

	x	y	z	Total
	-5.379	2.327	0.487	5.881
CHELPG
AIM
ESP

	x	y	z
x	7.508	0.403	-0.108
y	0.403	5.620	0.024
z	-0.108	0.024	4.869

<r²>	141.256
(<r²>)^1/2	11.885

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

using model chemistry: HF/6-31G

States and conformations

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