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	hartrees
Energy at 0K	-117.922799
Energy at 298.15K
HF Energy	-117.922799
Nuclear repulsion energy	70.538579

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'	3231	3110	20.40	70.39	0.63	0.77
2	A'	3146	3029	4.16	173.09	0.17	0.28
3	A'	3139	3022	33.41	12.60	0.75	0.86
4	A'	3108	2992	11.61	94.69	0.70	0.82
5	A'	3024	2911	27.62	172.33	0.03	0.06
6	A'	1714	1650	16.73	36.08	0.05	0.10
7	A'	1498	1443	16.03	7.16	0.63	0.77
8	A'	1453	1399	1.31	23.32	0.51	0.68
9	A'	1413	1360	1.60	6.09	0.75	0.85
10	A'	1326	1276	0.04	21.06	0.32	0.48
11	A'	1191	1147	0.47	2.02	0.75	0.85
12	A'	948	913	3.73	0.22	0.36	0.53
13	A'	926	891	2.84	6.62	0.10	0.18
14	A'	425	409	0.91	1.99	0.45	0.62
15	A"	3074	2960	20.05	93.02	0.75	0.86
16	A"	1484	1429	8.51	8.29	0.75	0.86
17	A"	1070	1030	3.20	0.62	0.75	0.86
18	A"	1021	983	14.07	1.01	0.75	0.86
19	A"	937	902	54.63	3.96	0.75	0.86
20	A"	588	566	14.59	3.00	0.75	0.86
21	A"	204	197	0.69	0.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-1.142	-0.502	0.000
C2	0.000	0.475	0.000
C3	1.296	0.147	0.000
H4	1.620	-0.892	0.000
H5	2.074	0.904	0.000
H6	-0.273	1.531	0.000
H7	-0.784	-1.537	0.000
H8	-1.781	-0.361	0.880
H9	-1.781	-0.361	-0.880

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5026	2.5221	2.7886	3.5099	2.2112	1.0947	1.0975	1.0975
C2	1.5026		1.3366	2.1194	2.1184	1.0908	2.1590	2.1558	2.1558
C3	2.5221	1.3366		1.0881	1.0861	2.0919	2.6756	3.2407	3.2407
H4	2.7886	2.1194	1.0881		1.8526	3.0744	2.4885	3.5532	3.5532
H5	3.5099	2.1184	1.0861	1.8526		2.4294	3.7586	4.1525	4.1525
H6	2.2112	1.0908	2.0919	3.0744	2.4294		3.1102	2.5752	2.5752
H7	1.0947	2.1590	2.6756	2.4885	3.7586	3.1102		1.7756	1.7756
H8	1.0975	2.1558	3.2407	3.5532	4.1525	2.5752	1.7756		1.7607
H9	1.0975	2.1558	3.2407	3.5532	4.1525	2.5752	1.7756	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.227	C1	C2	H6	116.091
C2	C1	H7	111.489	C2	C1	H8	111.060
C2	C1	H9	111.060	C2	C3	H4	121.532
C2	C3	H5	121.597	C3	C2	H6	118.682
H4	C3	H5	116.871	H7	C1	H8	108.188
H7	C1	H9	108.188	H8	C1	H9	106.668

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: B3LYPultrafine/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	-0.618
2	C	0.122
3	C	-0.350
4	H	0.127
5	H	0.132
6	H	0.127
7	H	0.149
8	H	0.155
9	H	0.155

	x	y	z	Total
	-0.440	-0.055	0.000	0.443
CHELPG
AIM
ESP

	x	y	z
x	7.432	-0.107	0.000
y	-0.107	5.009	0.000
z	0.000	0.000	4.309

<r²>	55.680
(<r²>)^1/2	7.462

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)