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	hartrees
Energy at 0K	-306.417103
Energy at 298.15K
HF Energy	-306.417103
Nuclear repulsion energy	239.579332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3087	3042	11.22
2	A	3075	3030	31.14
3	A	3065	3020	18.73
4	A	3014	2971	27.24
5	A	3002	2959	7.33
6	A	2988	2945	45.97
7	A	1808	1782	389.05
8	A	1496	1475	0.39
9	A	1474	1453	6.20
10	A	1440	1419	8.03
11	A	1363	1343	10.86
12	A	1318	1299	0.52
13	A	1277	1259	5.70
14	A	1236	1218	5.73
15	A	1191	1174	4.49
16	A	1174	1157	2.91
17	A	1113	1097	189.73
18	A	1073	1058	19.33
19	A	1013	998	48.63
20	A	978	964	49.13
21	A	914	901	4.29
22	A	877	864	11.27
23	A	852	839	32.07
24	A	778	767	4.76
25	A	666	656	3.54
26	A	625	616	4.80
27	A	517	510	3.04
28	A	477	471	2.01
29	A	205	202	2.20
30	A	147	144	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	0.000	0.003
C2	-0.029	1.208	0.171
C3	-1.406	0.670	-0.224
C4	-1.277	-0.818	0.132
O5	0.128	-1.143	-0.048
O6	2.093	-0.027	-0.071
H7	0.334	2.045	-0.429
H8	0.009	1.510	1.226
H9	-1.564	0.786	-1.302
H10	-2.238	1.149	0.299
H11	-1.853	-1.485	-0.513
H12	-1.541	-1.013	1.180

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5284	2.4048	2.3221	1.3762	1.2025	2.1629	2.1342	2.8902	3.3476	3.1638	2.8867
C2	1.5284		1.5302	2.3799	2.3662	2.4664	1.0917	1.0979	2.1685	2.2132	3.3237	2.8698
C3	2.4048	1.5302		1.5357	2.3812	3.5703	2.2269	2.1934	1.0954	1.0934	2.2198	2.1958
C4	2.3221	2.3799	1.5357		1.4529	3.4669	3.3325	2.8759	2.1709	2.1960	1.0924	1.0979
O5	1.3762	2.3662	2.3812	1.4529		2.2597	3.2168	2.9453	2.8557	3.3122	2.0633	2.0758
O6	1.2025	2.4664	3.5703	3.4669	2.2597		2.7405	2.8952	3.9425	4.5022	4.2294	3.9671
H7	2.1629	1.0917	2.2269	3.3325	3.2168	2.7405		1.7691	2.4386	2.8188	4.1531	3.9309
H8	2.1342	1.0979	2.1934	2.8759	2.9453	2.8952	1.7691		3.0639	2.4573	3.9323	2.9615
H9	2.8902	2.1685	1.0954	2.1709	2.8557	3.9425	2.4386	3.0639		1.7746	2.4215	3.0653
H10	3.3476	2.2132	1.0934	2.1960	3.3122	4.5022	2.8188	2.4573	1.7746		2.7835	2.4365
H11	3.1638	3.3237	2.2198	1.0924	2.0633	4.2294	4.1531	3.9323	2.4215	2.7835		1.7853
H12	2.8867	2.8698	2.1958	1.0979	2.0758	3.9671	3.9309	2.9615	3.0653	2.4365	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.669	C1	C2	H7	110.163
C1	C2	H8	107.576	C1	O5	C4	110.301
C2	C1	O5	108.991	C2	C1	O6	128.757
C2	C3	C4	101.836	C2	C3	H9	110.266
C2	C3	H10	114.010	C3	C2	H7	115.263
C3	C2	H8	112.100	C3	C4	O5	105.612
C3	C4	H11	114.208	C3	C4	H12	111.902
C4	C3	H9	110.073	C4	C3	H10	112.200
O5	C1	O6	122.250	O5	C4	H11	107.471
O5	C4	H12	108.136	H7	C2	H8	107.792
H9	C3	H10	108.341	H11	C4	H12	109.197

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

using model chemistry: B97D3/TZVP

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	0.149
2	C	-0.202
3	C	-0.258
4	C	-0.093
5	O	-0.144
6	O	-0.261
7	H	0.151
8	H	0.142
9	H	0.135
10	H	0.131
11	H	0.132
12	H	0.117

	x	y	z	Total
	-4.380	1.578	0.410	4.674
CHELPG
AIM
ESP

	x	y	z
x	9.104	0.443	-0.102
y	0.443	7.434	0.029
z	-0.102	0.029	6.069

<r²>	141.157
(<r²>)^1/2	11.881

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

using model chemistry: B97D3/TZVP

States and conformations

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