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	hartrees
Energy at 0K	-306.445511
Energy at 298.15K
HF Energy	-306.445511
Nuclear repulsion energy	236.469522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	3057	37.32
2	A	3165	3043	12.82
3	A	3151	3029	16.06
4	A	3091	2972	35.01
5	A	3089	2969	35.43
6	A	3078	2959	12.04
7	A	1757	1689	359.65
8	A	1536	1476	1.23
9	A	1522	1463	11.76
10	A	1494	1437	16.68
11	A	1387	1333	2.15
12	A	1363	1310	1.96
13	A	1324	1273	5.42
14	A	1251	1203	4.09
15	A	1225	1178	3.65
16	A	1189	1143	2.27
17	A	1139	1095	200.90
18	A	1110	1067	40.86
19	A	1057	1016	28.29
20	A	985	947	62.50
21	A	933	897	11.32
22	A	900	865	8.54
23	A	866	832	28.31
24	A	788	758	13.19
25	A	663	637	2.84
26	A	633	609	8.13
27	A	527	507	3.66
28	A	467	449	3.55
29	A	190	183	4.62
30	A	145	140	0.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.904	-0.002	0.004
C2	-0.014	1.217	0.160
C3	-1.418	0.689	-0.209
C4	-1.316	-0.821	0.124
O5	0.118	-1.161	-0.046
O6	2.131	-0.037	-0.065
H7	0.342	2.035	-0.471
H8	0.041	1.553	1.204
H9	-1.607	0.828	-1.279
H10	-2.225	1.176	0.347
H11	-1.880	-1.466	-0.552
H12	-1.591	-1.041	1.163

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5342	2.4316	2.3692	1.4008	1.2301	2.1659	2.1453	2.9385	3.3602	3.1937	2.9405
C2	1.5342		1.5448	2.4189	2.3906	2.4957	1.0926	1.0980	2.1814	2.2186	3.3452	2.9314
C3	2.4316	1.5448		1.5491	2.4096	3.6257	2.2315	2.2071	1.0956	1.0940	2.2306	2.2143
C4	2.3692	2.4189	1.5491		1.4839	3.5406	3.3557	2.9395	2.1843	2.2048	1.0918	1.0962
O5	1.4008	2.3906	2.4096	1.4839		2.3054	3.2318	2.9884	2.9066	3.3319	2.0833	2.0965
O6	1.2301	2.4957	3.6257	3.5406	2.3054		2.7681	2.9172	4.0240	4.5404	4.2855	4.0461
H7	2.1659	1.0926	2.2315	3.3557	3.2318	2.7681		1.7689	2.4307	2.8274	4.1478	3.9836
H8	2.1453	1.0980	2.2071	2.9395	2.9884	2.9172	1.7689		3.0669	2.4511	3.9859	3.0649
H9	2.9385	2.1814	1.0956	2.1843	2.9066	4.0240	2.4307	3.0669		1.7742	2.4220	3.0748
H10	3.3602	2.2186	1.0940	2.2048	3.3319	4.5404	2.8274	2.4511	1.7742		2.8125	2.4459
H11	3.1937	3.3452	2.2306	1.0918	2.0833	4.2855	4.1478	3.9859	2.4220	2.8125		1.7900
H12	2.9405	2.9314	2.2143	1.0962	2.0965	4.0461	3.9836	3.0649	3.0748	2.4459	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.319	C1	C2	H7	109.946
C1	C2	H8	108.037	C1	O5	C4	110.401
C2	C1	O5	108.996	C2	C1	O6	128.734
C2	C3	C4	102.854	C2	C3	H9	110.251
C2	C3	H10	113.337	C3	C2	H7	114.492
C3	C2	H8	112.150	C3	C4	O5	105.188
C3	C4	H11	114.152	C3	C4	H12	112.538
C4	C3	H9	110.183	C4	C3	H10	111.907
O5	C1	O6	122.268	O5	C4	H11	106.979
O5	C4	H12	107.746	H7	C2	H8	107.708
H9	C3	H10	108.247	H11	C4	H12	109.790

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

using model chemistry: B3LYP/SDD

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	0.254
2	C	-0.485
3	C	-0.398
4	C	-0.241
5	O	-0.259
6	O	-0.232
7	H	0.251
8	H	0.236
9	H	0.223
10	H	0.219
11	H	0.225
12	H	0.208

	x	y	z	Total
	-5.064	2.170	0.491	5.531
CHELPG
AIM
ESP

	x	y	z
x	8.216	0.460	-0.096
y	0.460	6.275	0.037
z	-0.096	0.037	5.005

<r²>	144.579
(<r²>)^1/2	12.024

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

using model chemistry: B3LYP/SDD

States and conformations

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