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	hartrees
Energy at 0K	-117.875025
Energy at 298.15K
HF Energy	-117.875025
Nuclear repulsion energy	70.636895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3116	17.92
2	A'	3159	3033	8.56
3	A'	3151	3025	29.38
4	A'	3129	3004	7.30
5	A'	3036	2915	25.69
6	A'	1723	1654	16.87
7	A'	1493	1433	17.41
8	A'	1448	1390	1.36
9	A'	1405	1349	2.56
10	A'	1323	1270	0.06
11	A'	1190	1143	0.53
12	A'	943	906	4.99
13	A'	934	897	2.37
14	A'	423	406	0.93
15	A"	3097	2974	16.85
16	A"	1479	1420	9.32
17	A"	1065	1022	2.94
18	A"	1022	982	14.73
19	A"	937	899	57.09
20	A"	588	564	15.38
21	A"	203	195	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.140	-0.498	0.000
C2	0.000	0.474	0.000
C3	1.294	0.143	0.000
H4	1.615	-0.897	0.000
H5	2.074	0.899	0.000
H6	-0.270	1.531	0.000
H7	-0.785	-1.533	0.000
H8	-1.779	-0.355	0.880
H9	-1.779	-0.355	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4978	2.5165	2.7834	3.5042	2.2078	1.0943	1.0971	1.0971
C2	1.4978		1.3353	2.1181	2.1170	1.0911	2.1550	2.1511	2.1511
C3	2.5165	1.3353		1.0883	1.0864	2.0905	2.6703	3.2351	3.2351
H4	2.7834	2.1181	1.0883		1.8536	3.0734	2.4828	3.5480	3.5480
H5	3.5042	2.1170	1.0864	1.8536		2.4271	3.7535	4.1465	4.1465
H6	2.2078	1.0911	2.0905	3.0734	2.4271		3.1072	2.5712	2.5712
H7	1.0943	2.1550	2.6703	2.4828	3.7535	3.1072		1.7751	1.7751
H8	1.0971	2.1511	3.2351	3.5480	4.1465	2.5712	1.7751		1.7599
H9	1.0971	2.1511	3.2351	3.5480	4.1465	2.5712	1.7751	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.209	C1	C2	H6	116.148
C2	C1	H7	111.527	C2	C1	H8	111.040
C2	C1	H9	111.040	C2	C3	H4	121.506
C2	C3	H5	121.559	C3	C2	H6	118.643
H4	C3	H5	116.935	H7	C1	H8	108.196
H7	C1	H9	108.196	H8	C1	H9	106.654

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3PW91/6-31+G**

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	-0.674
2	C	0.100
3	C	-0.378
4	H	0.145
5	H	0.150
6	H	0.149
7	H	0.166
8	H	0.171
9	H	0.171

	x	y	z	Total
	-0.441	-0.055	0.000	0.444
CHELPG
AIM
ESP

	x	y	z
x	7.339	-0.104	0.000
y	-0.104	4.950	0.000
z	0.000	0.000	4.198

<r²>	55.339
(<r²>)^1/2	7.439

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)