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	hartrees
Energy at 0K	-304.840134
Energy at 298.15K
HF Energy	-304.840134
Nuclear repulsion energy	243.663361

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	3272	2973	17.02	78.65	0.31	0.47
2	A	3265	2966	32.42	70.86	0.66	0.80
3	A	3246	2949	27.88	111.24	0.17	0.29
4	A	3194	2902	31.34	36.10	0.41	0.58
5	A	3190	2898	18.35	45.71	0.24	0.39
6	A	3189	2897	29.72	213.83	0.10	0.18
7	A	2025	1840	578.56	13.63	0.35	0.52
8	A	1661	1509	1.26	3.67	0.65	0.79
9	A	1626	1477	6.67	4.29	0.75	0.86
10	A	1590	1444	8.79	5.00	0.75	0.86
11	A	1540	1399	35.23	0.67	0.30	0.47
12	A	1468	1334	6.45	0.21	0.65	0.79
13	A	1433	1302	19.91	0.85	0.71	0.83
14	A	1374	1248	21.61	4.47	0.71	0.83
15	A	1331	1209	36.83	3.03	0.73	0.84
16	A	1308	1189	13.10	0.28	0.45	0.62
17	A	1307	1187	211.53	0.69	0.73	0.84
18	A	1202	1092	21.63	0.91	0.72	0.84
19	A	1188	1080	93.63	1.73	0.74	0.85
20	A	1079	980	6.65	3.09	0.71	0.83
21	A	996	905	7.25	9.98	0.08	0.15
22	A	968	879	10.31	1.49	0.30	0.46
23	A	950	863	9.82	8.87	0.07	0.14
24	A	873	793	5.80	5.53	0.12	0.21
25	A	741	673	9.60	3.42	0.29	0.45
26	A	697	633	6.22	1.36	0.52	0.68
27	A	584	531	6.67	0.84	0.68	0.81
28	A	535	486	6.29	1.10	0.36	0.53
29	A	215	195	2.41	0.16	0.75	0.85
30	A	153	139	1.27	0.28	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.879	-0.009	0.002
C2	-0.019	1.200	0.163
C3	-1.395	0.661	-0.211
C4	-1.247	-0.822	0.124
O5	0.130	-1.107	-0.043
O6	2.050	-0.031	-0.071
H7	0.337	2.017	-0.442
H8	0.030	1.507	1.202
H9	-1.575	0.788	-1.270
H10	-2.209	1.125	0.326
H11	-1.804	-1.474	-0.529
H12	-1.523	-1.036	1.149

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5147	2.3806	2.2795	1.3301	1.1736	2.1440	2.1108	2.8770	3.3054	3.1030	2.8526
C2	1.5147		1.5246	2.3660	2.3212	2.4194	1.0778	1.0838	2.1556	2.1970	3.2889	2.8688
C3	2.3806	1.5246		1.5280	2.3415	3.5173	2.2120	2.1780	1.0821	1.0796	2.1975	2.1782
C4	2.2795	2.3660	1.5280		1.4161	3.3962	3.3002	2.8665	2.1550	2.1811	1.0778	1.0826
O5	1.3301	2.3212	2.3415	1.4161		2.2011	3.1566	2.8966	2.8294	3.2541	2.0278	2.0388
O6	1.1736	2.4194	3.5173	3.3962	2.2011		2.6963	2.8396	3.9055	4.4310	4.1409	3.9066
H7	2.1440	1.0778	2.2120	3.3002	3.1566	2.6963		1.7489	2.4192	2.8051	4.0966	3.9129
H8	2.1108	1.0838	2.1780	2.8665	2.8966	2.8396	1.7489		3.0343	2.4345	3.9046	2.9796
H9	2.8770	2.1556	1.0821	2.1550	2.8294	3.9055	2.4192	3.0343		1.7508	2.3916	3.0299
H10	3.3054	2.1970	1.0796	2.1811	3.2541	4.4310	2.8051	2.4345	1.7508		2.7661	2.4114
H11	3.1030	3.2889	2.1975	1.0778	2.0278	4.1409	4.0966	3.9046	2.3916	2.7661		1.7566
H12	2.8526	2.8688	2.1782	1.0826	2.0388	3.9066	3.9129	2.9796	3.0299	2.4114	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.126	C1	C2	H7	110.446
C1	C2	H8	107.485	C1	O5	C4	112.170
C2	C1	O5	109.191	C2	C1	O6	127.851
C2	C3	C4	101.631	C2	C3	H9	110.427
C2	C3	H10	113.965	C3	C2	H7	115.348
C3	C2	H8	112.126	C3	C4	O5	105.311
C3	C4	H11	113.865	C3	C4	H12	111.977
C4	C3	H9	110.135	C4	C3	H10	112.397
O5	C1	O6	122.957	O5	C4	H11	108.031
O5	C4	H12	108.632	H7	C2	H8	108.003
H9	C3	H10	108.184	H11	C4	H12	108.796

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

using model chemistry: HF/aug-cc-pVQZ

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	1.066
2	C	-0.577
3	C	-0.606
4	C	-0.182
5	O	-0.742
6	O	-0.819
7	H	0.331
8	H	0.263
9	H	0.278
10	H	0.326
11	H	0.414
12	H	0.248

	x	y	z	Total
	-4.767	1.594	0.426	5.044
CHELPG
AIM
ESP

	x	y	z
x	8.366	0.251	-0.052
y	0.251	7.007	0.009
z	-0.052	0.009	5.903

<r²>	137.578
(<r²>)^1/2	11.729

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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