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	hartrees
Energy at 0K	-117.861937
Energy at 298.15K
HF Energy	-117.861937
Nuclear repulsion energy	70.660962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3248	3107	21.09
2	A'	3166	3029	4.49
3	A'	3156	3020	37.30
4	A'	3134	2998	7.00
5	A'	3042	2910	25.50
6	A'	1744	1669	10.53
7	A'	1518	1453	12.25
8	A'	1468	1404	0.98
9	A'	1428	1366	1.52
10	A'	1336	1278	0.22
11	A'	1203	1150	0.46
12	A'	952	911	5.59
13	A'	941	900	1.36
14	A'	423	405	0.96
15	A"	3099	2965	23.08
16	A"	1504	1439	7.49
17	A"	1077	1030	0.41
18	A"	1034	990	12.29
19	A"	934	894	43.96
20	A"	588	563	11.67
21	A"	209	200	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.138	-0.500	0.000
C2	0.000	0.474	0.000
C3	1.292	0.145	0.000
H4	1.615	-0.894	0.000
H5	2.074	0.900	0.000
H6	-0.274	1.531	0.000
H7	-0.780	-1.535	0.000
H8	-1.779	-0.360	0.880
H9	-1.779	-0.360	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.4978	2.5137	2.7813	3.5035	2.2067	1.0951	1.0982	1.0982
C2	1.4978		1.3329	2.1170	2.1171	1.0914	2.1552	2.1534	2.1534
C3	2.5137	1.3329		1.0887	1.0870	2.0903	2.6675	3.2344	3.2344
H4	2.7813	2.1170	1.0887		1.8520	3.0738	2.4797	3.5473	3.5473
H5	3.5035	2.1171	1.0870	1.8520		2.4307	3.7516	4.1485	4.1485
H6	2.2067	1.0914	2.0903	3.0738	2.4307		3.1071	2.5724	2.5724
H7	1.0951	2.1552	2.6675	2.4797	3.7516	3.1071		1.7758	1.7758
H8	1.0982	2.1534	3.2344	3.5473	4.1485	2.5724	1.7758		1.7609
H9	1.0982	2.1534	3.2344	3.5473	4.1485	2.5724	1.7758	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.153	C1	C2	H6	116.039
C2	C1	H7	111.501	C2	C1	H8	111.161
C2	C1	H9	111.161	C2	C3	H4	121.577
C2	C3	H5	121.735	C3	C2	H6	118.807
H4	C3	H5	116.687	H7	C1	H8	108.118
H7	C1	H9	108.118	H8	C1	H9	106.581

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3PW91/6-31G*

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	-0.554
2	C	-0.074
3	C	-0.381
4	H	0.157
5	H	0.162
6	H	0.155
7	H	0.176
8	H	0.179
9	H	0.179

	x	y	z	Total
	-0.363	-0.020	0.000	0.364
CHELPG
AIM
ESP	-0.359	-0.048	0.000	0.362

	x	y	z
x	6.632	-0.058	0.000
y	-0.058	4.540	0.000
z	0.000	0.000	2.823

<r²>	54.963
(<r²>)^1/2	7.414

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)