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	hartrees
Energy at 0K	-302.614356
Energy at 298.15K
HF Energy	-302.614356
Nuclear repulsion energy	233.089066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3480	0.50
2	A	3463	3463	0.09
3	A	3407	3407	2.82
4	A	3365	3365	0.41
5	A	3351	3351	1.29
6	A	3291	3291	8.53
7	A	1884	1884	102.21
8	A	1671	1671	1.02
9	A	1658	1658	1.36
10	A	1643	1643	1.66
11	A	1466	1466	5.19
12	A	1451	1451	0.88
13	A	1400	1400	1.20
14	A	1333	1333	1.95
15	A	1299	1299	3.63
16	A	1234	1234	4.41
17	A	1210	1210	140.39
18	A	1148	1148	5.68
19	A	1127	1127	4.27
20	A	1070	1070	18.78
21	A	994	994	1.47
22	A	940	940	0.87
23	A	894	894	5.98
24	A	807	807	4.43
25	A	675	675	1.39
26	A	628	628	2.66
27	A	507	507	1.06
28	A	457	457	3.49
29	A	174	174	1.22
30	A	132	132	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.911	0.020	0.009
C2	-0.060	1.257	0.148
C3	-1.452	0.671	-0.201
C4	-1.282	-0.851	0.125
O5	0.150	-1.203	-0.053
O6	2.157	-0.002	-0.057
H7	0.256	2.070	-0.526
H8	-0.023	1.629	1.188
H9	-1.672	0.807	-1.274
H10	-2.270	1.118	0.388
H11	-1.875	-1.503	-0.549
H12	-1.579	-1.068	1.176

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5785	2.4602	2.3629	1.4418	1.2479	2.2180	2.2027	2.9891	3.3864	3.2246	2.9573
C2	1.5785		1.5501	2.4369	2.4767	2.5576	1.1028	1.1052	2.1958	2.2270	3.3765	2.9609
C3	2.4602	1.5501		1.5664	2.4698	3.6742	2.2316	2.2110	1.1029	1.1026	2.2426	2.2221
C4	2.3629	2.4369	1.5664		1.4853	3.5474	3.3654	2.9776	2.2038	2.2191	1.1099	1.1135
O5	1.4418	2.4767	2.4698	1.4853		2.3392	3.3089	3.0966	2.9742	3.3819	2.1068	2.1256
O6	1.2479	2.5576	3.6742	3.5474	2.3392		2.8511	2.9937	4.0982	4.5879	4.3313	4.0760
H7	2.2180	1.1028	2.2316	3.3654	3.3089	2.8511		1.7919	2.4232	2.8495	4.1612	4.0139
H8	2.2027	1.1052	2.2110	2.9776	3.0966	2.9937	1.7919		3.0746	2.4386	4.0323	3.1131
H9	2.9891	2.1958	1.1029	2.2038	2.9742	4.0982	2.4232	3.0746		1.7930	2.4295	3.0860
H10	3.3864	2.2270	1.1026	2.2191	3.3819	4.5879	2.8495	2.4386	1.7930		2.8121	2.4246
H11	3.2246	3.3765	2.2426	1.1099	2.1068	4.3313	4.1612	4.0323	2.4295	2.8121		1.8042
H12	2.9573	2.9609	2.2221	1.1135	2.1256	4.0760	4.0139	3.1131	3.0860	2.4246	1.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.690	C1	C2	H7	110.364
C1	C2	H8	109.049	C1	O5	C4	107.649
C2	C1	O5	110.088	C2	C1	O6	129.237
C2	C3	C4	102.876	C2	C3	H9	110.594
C2	C3	H10	113.098	C3	C2	H7	113.457
C3	C2	H8	111.658	C3	C4	O5	108.033
C3	C4	H11	112.739	C3	C4	H12	110.899
C4	C3	H9	110.092	C4	C3	H10	111.309
O5	C1	O6	120.673	O5	C4	H11	107.669
O5	C4	H12	108.911	H7	C2	H8	108.499
H9	C3	H10	108.775	H11	C4	H12	108.478

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

using model chemistry: TPSSh/STO-3G

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	0.196
2	C	-0.149
3	C	-0.131
4	C	-0.039
5	O	-0.162
6	O	-0.195
7	H	0.085
8	H	0.082
9	H	0.077
10	H	0.079
11	H	0.082
12	H	0.074

	x	y	z	Total
	-2.850	1.042	0.248	3.044
CHELPG
AIM
ESP

	x	y	z
x	5.324	0.467	-0.120
y	0.467	3.694	0.039
z	-0.120	0.039	2.718

<r²>	145.790
(<r²>)^1/2	12.074

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

using model chemistry: TPSSh/STO-3G

States and conformations

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