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	hartrees
Energy at 0K	-304.706241
Energy at 298.15K	-304.712338
Nuclear repulsion energy	225.981808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3059	0.00
2	A_g	3091	2950	0.00
3	A_g	1780	1699	0.00
4	A_g	1511	1442	0.00
5	A_g	1447	1381	0.00
6	A_g	1276	1218	0.00
7	A_g	1036	989	0.00
8	A_g	683	652	0.00
9	A_g	551	526	0.00
10	A_g	380	362	0.00
11	A_u	3152	3009	1.13
12	A_u	1528	1459	33.39
13	A_u	1013	967	13.11
14	A_u	394	376	1.49
15	A_u	122	117	2.82
16	A_u	38	36	7.36
17	B_g	3152	3009	0.00
18	B_g	1534	1465	0.00
19	B_g	1119	1068	0.00
20	B_g	686	655	0.00
21	B_g	64	61	0.00
22	B_u	3205	3059	9.27
23	B_u	3090	2950	0.46
24	B_u	1774	1694	122.60
25	B_u	1514	1445	34.75
26	B_u	1446	1380	115.30
27	B_u	1164	1111	98.35
28	B_u	931	888	21.35
29	B_u	538	514	30.41
30	B_u	253	241	19.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.762	0.000
C2	0.082	-0.762	0.000
C3	1.210	1.525	0.000
C4	-1.210	-1.525	0.000
O5	-1.210	1.253	0.000
O6	1.210	-1.253	0.000
H7	1.014	2.597	0.000
H8	-1.014	-2.597	0.000
H9	1.804	1.248	0.878
H10	1.804	1.248	-0.878
H11	-1.804	-1.248	0.878
H12	-1.804	-1.248	-0.878

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5330	1.5007	2.5503	1.2306	2.3938	2.1373	3.4861	2.1359	2.1359	2.7883	2.7883
C2	1.5330		2.5503	1.5007	2.3938	1.2306	3.4861	2.1373	2.7883	2.7883	2.1359	2.1359
C3	1.5007	2.5503		3.8939	2.4360	2.7779	1.0899	4.6839	1.0951	1.0951	4.1885	4.1885
C4	2.5503	1.5007	3.8939		2.7779	2.4360	4.6839	1.0899	4.1885	4.1885	1.0951	1.0951
O5	1.2306	2.3938	2.4360	2.7779		3.4842	2.5990	3.8550	3.1394	3.1394	2.7158	2.7158
O6	2.3938	1.2306	2.7779	2.4360	3.4842		3.8550	2.5990	2.7158	2.7158	3.1394	3.1394
H7	2.1373	3.4861	1.0899	4.6839	2.5990	3.8550		5.5760	1.7930	1.7930	4.8469	4.8469
H8	3.4861	2.1373	4.6839	1.0899	3.8550	2.5990	5.5760		4.8469	4.8469	1.7930	1.7930
H9	2.1359	2.7883	1.0951	4.1885	3.1394	2.7158	1.7930	4.8469		1.7550	4.3867	4.7247
H10	2.1359	2.7883	1.0951	4.1885	3.1394	2.7158	1.7930	4.8469	1.7550		4.7247	4.3867
H11	2.7883	2.1359	4.1885	1.0951	2.7158	3.1394	4.8469	1.7930	4.3867	4.7247		1.7550
H12	2.7883	2.1359	4.1885	1.0951	2.7158	3.1394	4.8469	1.7930	4.7247	4.3867	1.7550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.420	C1	C2	O6	119.642
C1	C3	H7	110.176	C1	C3	H9	109.756
C1	C3	H10	109.756	C2	C1	C3	114.420
C2	C1	O5	119.642	C2	C4	H8	110.176
C2	C4	H11	109.756	C2	C4	H12	109.756
C3	C1	O5	125.937	C4	C2	O6	125.937
H7	C3	H9	110.285	H7	C3	H10	110.285
H8	C4	H11	110.285	H8	C4	H12	110.285
H9	C3	H10	106.515	H11	C4	H12	106.515

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)

using model chemistry: mPW1PW91/3-21G

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	0.361
2	C	0.361
3	C	-0.696
4	C	-0.696
5	O	-0.438
6	O	-0.438
7	H	0.250
8	H	0.250
9	H	0.262
10	H	0.262
11	H	0.262
12	H	0.262

	x	y	z
x	7.400	-0.057	0.000
y	-0.057	6.428	0.000
z	0.000	0.000	4.121

<r²>	161.456
(<r²>)^1/2	12.707

All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)