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	hartrees
Energy at 0K	-116.447701
Energy at 298.15K
HF Energy	-116.447701
Nuclear repulsion energy	70.152902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3567	3157	0.06	32.14	0.72	0.84
2	A'	3507	3104	0.60	21.30	0.66	0.79
3	A'	3458	3060	2.37	57.91	0.31	0.48
4	A'	3413	3020	16.27	25.64	0.14	0.24
5	A'	3318	2936	0.76	57.17	0.02	0.04
6	A'	1880	1664	3.02	6.82	0.11	0.19
7	A'	1679	1486	6.60	18.35	0.71	0.83
8	A'	1589	1406	1.72	16.67	0.55	0.71
9	A'	1560	1380	0.53	7.35	0.75	0.86
10	A'	1418	1255	0.92	17.34	0.59	0.74
11	A'	1278	1131	1.86	5.56	0.73	0.84
12	A'	1022	904	5.50	0.76	0.32	0.49
13	A'	995	881	0.26	3.93	0.30	0.46
14	A'	436	386	0.72	1.03	0.46	0.63
15	A"	3469	3070	0.41	42.36	0.75	0.86
16	A"	1672	1479	4.86	13.86	0.75	0.86
17	A"	1160	1026	0.59	0.10	0.75	0.86
18	A"	1117	989	7.11	0.25	0.75	0.86
19	A"	1002	887	20.22	0.15	0.75	0.86
20	A"	617	546	6.45	6.79	0.75	0.86
21	A"	179	158	0.22	1.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.143	-0.525	0.000
C2	0.000	0.483	0.000
C3	1.295	0.164	0.000
H4	1.634	-0.878	0.000
H5	2.079	0.929	0.000
H6	-0.301	1.541	0.000
H7	-0.760	-1.555	0.000
H8	-1.782	-0.388	0.888
H9	-1.782	-0.388	-0.888

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5238	2.5332	2.7997	3.5342	2.2306	1.0987	1.1024	1.1024
C2	1.5238		1.3337	2.1268	2.1258	1.0998	2.1751	2.1728	2.1728
C3	2.5332	1.3337		1.0955	1.0952	2.1080	2.6791	3.2493	3.2493
H4	2.7997	2.1268	1.0955		1.8604	3.0978	2.4887	3.5635	3.5635
H5	3.5342	2.1258	1.0952	1.8604		2.4570	3.7720	4.1741	4.1741
H6	2.2306	1.0998	2.1080	3.0978	2.4570		3.1296	2.5885	2.5885
H7	1.0987	2.1751	2.6791	2.4887	3.7720	3.1296		1.7870	1.7870
H8	1.1024	2.1728	3.2493	3.5635	4.1741	2.5885	1.7870		1.7759
H9	1.1024	2.1728	3.2493	3.5635	4.1741	2.5885	1.7870	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.741	C1	C2	H6	115.521
C2	C1	H7	111.034	C2	C1	H8	110.635
C2	C1	H9	110.635	C2	C3	H4	121.905
C2	C3	H5	121.835	C3	C2	H6	119.737
H4	C3	H5	116.259	H7	C1	H8	108.554
H7	C1	H9	108.554	H8	C1	H9	107.315

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3PW91/STO-3G

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	-0.236
2	C	-0.074
3	C	-0.174
4	H	0.076
5	H	0.078
6	H	0.076
7	H	0.084
8	H	0.085
9	H	0.085

	x	y	z	Total
	-0.280	-0.051	0.000	0.285
CHELPG
AIM
ESP

	x	y	z
x	3.827	-0.071	0.000
y	-0.071	2.397	0.000
z	0.000	0.000	1.190

<r²>	54.858
(<r²>)^1/2	7.407

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)