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	hartrees
Energy at 0K	-265.659597
Energy at 298.15K	-265.664793
Nuclear repulsion energy	165.060944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3529	172.76
2	A'	3388	3076	8.02
3	A'	3359	3050	11.33
4	A'	3164	2873	116.45
5	A'	1931	1753	277.27
6	A'	1777	1613	498.06
7	A'	1586	1440	50.83
8	A'	1520	1380	45.43
9	A'	1504	1365	66.75
10	A'	1370	1244	201.14
11	A'	1202	1091	28.93
12	A'	1033	938	78.11
13	A'	958	870	19.79
14	A'	529	481	26.23
15	A'	268	243	5.95
16	A"	1162	1055	9.90
17	A"	1120	1017	2.12
18	A"	860	781	32.90
19	A"	825	749	150.07
20	A"	426	387	5.56
21	A"	258	235	7.21

Atom	x (Å)	y (Å)
C1	0.000	1.078
C2	1.256	0.343
C3	-1.178	0.427
O4	1.338	-0.859
O5	-1.345	-0.874
H6	-0.483	-1.296
H7	0.011	2.157
H8	2.175	0.949
H9	-2.117	0.967

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.4555	1.3457	2.3538	2.3699	2.4225	1.0793	2.1787	2.1195
C2	1.4555		2.4354	1.2046	2.8714	2.3898	2.2007	1.1003	3.4301
C3	1.3457	2.4354		2.8247	1.3109	1.8574	2.0992	3.3929	1.0833
O4	2.3538	1.2046	2.8247		2.6822	1.8722	3.2951	1.9921	3.9070
O5	2.3699	2.8714	1.3109	2.6822		0.9597	3.3199	3.9633	1.9958
H6	2.4225	2.3898	1.8574	1.8722	0.9597		3.4882	3.4788	2.7910
H7	1.0793	2.2007	2.0992	3.2951	3.3199	3.4882		2.4789	2.4374
H8	2.1787	1.1003	3.3929	1.9921	3.9633	3.4788	2.4789		4.2915
H9	2.1195	3.4301	1.0833	3.9070	1.9958	2.7910	2.4374	4.2915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	124.197	C1	C2	H8	116.271
C1	C3	O5	126.263	C1	C3	H9	121.137
C2	C1	C3	120.727	C2	C1	H7	119.769
C3	C1	H7	119.504	C3	O5	H6	108.795
O4	C2	H8	119.532	O5	C3	H9	112.599

All results from a given calculation for C₃H₄O₂ (propenalol)

using model chemistry: HF/cc-pVDZ

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	-0.339
2	C	0.350
3	C	0.312
4	O	-0.395
5	O	-0.254
6	H	0.198
7	H	0.033
8	H	0.028
9	H	0.066

	x	y	z	Total
	-0.655	2.599	0.000	2.680
CHELPG
AIM
ESP

	x	y	z
x	7.223	0.422	0.000
y	0.422	5.766	0.000
z	0.000	0.000	2.536

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O2 (propenalol)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₄O₂ (propenalol)