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	hartrees
Energy at 0K	-306.440221
Energy at 298.15K
HF Energy	-306.440221
Nuclear repulsion energy	242.280433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3037	11.27
2	A	3158	3027	31.95
3	A	3148	3018	18.11
4	A	3092	2964	25.77
5	A	3081	2953	6.92
6	A	3071	2944	45.19
7	A	1913	1834	422.64
8	A	1543	1479	1.11
9	A	1510	1448	8.85
10	A	1478	1416	10.20
11	A	1413	1355	20.34
12	A	1358	1302	1.80
13	A	1321	1266	13.87
14	A	1280	1227	11.19
15	A	1236	1184	24.75
16	A	1213	1163	2.20
17	A	1194	1145	210.41
18	A	1108	1063	31.25
19	A	1095	1050	59.21
20	A	1026	984	16.28
21	A	958	918	3.04
22	A	907	870	11.23
23	A	891	854	12.08
24	A	821	787	4.38
25	A	688	660	5.59
26	A	640	613	4.22
27	A	530	508	2.78
28	A	495	475	3.59
29	A	218	209	2.46
30	A	153	147	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.880	-0.002	0.004
C2	-0.031	1.195	0.180
C3	-1.389	0.661	-0.236
C4	-1.256	-0.810	0.137
O5	0.124	-1.125	-0.048
O6	2.068	-0.027	-0.076
H7	0.339	2.039	-0.395
H8	-0.008	1.478	1.235
H9	-1.522	0.763	-1.313
H10	-2.230	1.143	0.258
H11	-1.835	-1.484	-0.489
H12	-1.515	-0.990	1.184

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5146	2.3762	2.2877	1.3542	1.1905	2.1496	2.1207	2.8449	3.3248	3.1326	2.8469
C2	1.5146		1.5173	2.3496	2.3355	2.4416	1.0867	1.0933	2.1544	2.2018	3.2983	2.8252
C3	2.3762	1.5173		1.5228	2.3476	3.5282	2.2165	2.1767	1.0908	1.0884	2.2052	2.1802
C4	2.2877	2.3496	1.5228		1.4276	3.4216	3.3085	2.8277	2.1559	2.1858	1.0873	1.0928
O5	1.3542	2.3355	2.3476	1.4276		2.2327	3.1902	2.9046	2.8061	3.2833	2.0404	2.0547
O6	1.1905	2.4416	3.5282	3.4216	2.2327		2.7128	2.8795	3.8791	4.4673	4.1871	3.9180
H7	2.1496	1.0867	2.2165	3.3085	3.1902	2.7128		1.7592	2.4372	2.7989	4.1416	3.8866
H8	2.1207	1.0933	2.1767	2.8277	2.9046	2.8795	1.7592		3.0498	2.4508	3.8838	2.8916
H9	2.8449	2.1544	1.0908	2.1559	2.8061	3.8791	2.4372	3.0498		1.7650	2.4136	3.0504
H10	3.3248	2.2018	1.0884	2.1858	3.2833	4.4673	2.7989	2.4508	1.7650		2.7596	2.4324
H11	3.1326	3.2983	2.2052	1.0873	2.0404	4.1871	4.1416	3.8838	2.4136	2.7596		1.7731
H12	2.8469	2.8252	2.1802	1.0928	2.0547	3.9180	3.8866	2.8916	3.0504	2.4324	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.207	C1	C2	H7	110.370
C1	C2	H8	107.722	C1	O5	C4	110.621
C2	C1	O5	108.871	C2	C1	O6	128.602
C2	C3	C4	101.227	C2	C3	H9	110.313
C2	C3	H10	114.333	C3	C2	H7	115.698
C3	C2	H8	111.962	C3	C4	O5	105.401
C3	C4	H11	114.287	C3	C4	H12	111.876
C4	C3	H9	110.052	C4	C3	H10	112.610
O5	C1	O6	122.526	O5	C4	H11	107.682
O5	C4	H12	108.489	H7	C2	H8	107.604
H9	C3	H10	108.177	H11	C4	H12	108.837

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

using model chemistry: B1B95/6-311G*

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	0.441
2	C	-0.587
3	C	-0.498
4	C	-0.224
5	O	-0.280
6	O	-0.322
7	H	0.263
8	H	0.260
9	H	0.245
10	H	0.239
11	H	0.236
12	H	0.226

	x	y	z	Total
	-4.259	1.504	0.422	4.536
CHELPG
AIM
ESP

	x	y	z
x	8.079	0.442	-0.087
y	0.442	6.566	0.019
z	-0.087	0.019	5.491

<r²>	138.169
(<r²>)^1/2	11.755

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

using model chemistry: B1B95/6-311G*

States and conformations

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