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	hartrees
Energy at 0K	-117.904926
Energy at 298.15K	-117.910547
HF Energy	-117.904926
Nuclear repulsion energy	70.949661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3221	15.02
2	A'	3139	3139	7.35
3	A'	3131	3131	24.94
4	A'	3110	3110	5.75
5	A'	3024	3024	21.57
6	A'	1716	1716	17.12
7	A'	1487	1487	17.01
8	A'	1445	1445	0.88
9	A'	1397	1397	2.76
10	A'	1325	1325	0.04
11	A'	1189	1189	0.33
12	A'	943	943	3.65
13	A'	932	932	3.78
14	A'	423	423	1.08
15	A"	3078	3078	14.50
16	A"	1472	1472	7.65
17	A"	1067	1067	3.46
18	A"	1029	1029	10.83
19	A"	947	947	47.34
20	A"	592	592	12.96
21	A"	208	208	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	-1.133	-0.501	0.000
C2	0.000	0.471	0.000
C3	1.286	0.148	0.000
H4	1.611	-0.887	0.000
H5	2.062	0.904	0.000
H6	-0.274	1.524	0.000
H7	-0.777	-1.531	0.000
H8	-1.770	-0.358	0.877
H9	-1.770	-0.358	-0.877

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4929	2.5046	2.7715	3.4898	2.1992	1.0904	1.0934	1.0934
C2	1.4929		1.3262	2.1076	2.1065	1.0876	2.1478	2.1427	2.1427
C3	2.5046	1.3262		1.0849	1.0830	2.0803	2.6597	3.2199	3.2199
H4	2.7715	2.1076	1.0849		1.8467	3.0607	2.4733	3.5335	3.5335
H5	3.4898	2.1065	1.0830	1.8467		2.4166	3.7396	4.1287	4.1287
H6	2.1992	1.0876	2.0803	3.0607	2.4166		3.0960	2.5591	2.5591
H7	1.0904	2.1478	2.6597	2.4733	3.7396	3.0960		1.7700	1.7700
H8	1.0934	2.1427	3.2199	3.5335	4.1287	2.5591	1.7700		1.7537
H9	1.0934	2.1427	3.2199	3.5335	4.1287	2.5591	1.7700	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.257	C1	C2	H6	116.028
C2	C1	H7	111.543	C2	C1	H8	110.947
C2	C1	H9	110.947	C2	C3	H4	121.563
C2	C3	H5	121.613	C3	C2	H6	118.715
H4	C3	H5	116.824	H7	C1	H8	108.294
H7	C1	H9	108.294	H8	C1	H9	106.635

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3PW91/6-311+G(3df,2pd)

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	-0.007
2	C	-0.018
3	C	-0.207
4	H	0.035
5	H	0.052
6	H	0.023
7	H	0.032
8	H	0.045
9	H	0.045

	x	y	z	Total
	-0.430	-0.057	0.000	0.434
CHELPG
AIM
ESP

	x	y	z
x	7.571	0.075	0.000
y	0.075	5.409	0.000
z	0.000	0.000	4.690

<r²>	54.928
(<r²>)^1/2	7.411

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3PW91/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)