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	hartrees
Energy at 0K	-20.557879
Energy at 298.15K	-20.563452
HF Energy	-20.557879
Nuclear repulsion energy	40.044895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3102	32.08
2	A'	3193	3033	22.37
3	A'	3176	3017	37.29
4	A'	3168	3009	3.48
5	A'	3071	2917	33.26
6	A'	1747	1659	12.70
7	A'	1498	1423	16.99
8	A'	1449	1377	1.63
9	A'	1406	1336	1.48
10	A'	1316	1250	0.15
11	A'	1191	1132	0.79
12	A'	940	893	6.07
13	A'	926	880	2.42
14	A'	414	393	1.03
15	A"	3134	2977	35.79
16	A"	1487	1413	11.93
17	A"	1063	1009	5.91
18	A"	1026	975	21.93
19	A"	942	894	72.85
20	A"	587	558	18.91
21	A"	200	190	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-1.155	-0.490	0.000
C2	0.000	0.487	0.000
C3	1.310	0.122	0.000
H4	1.615	-0.929	0.000
H5	2.106	0.874	0.000
H6	-0.253	1.553	0.000
H7	-0.803	-1.532	0.000
H8	-1.796	-0.341	0.886
H9	-1.796	-0.341	-0.886

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5133	2.5397	2.8045	3.5348	2.2337	1.0995	1.1035	1.1035
C2	1.5133		1.3596	2.1477	2.1411	1.0955	2.1728	2.1673	2.1673
C3	2.5397	1.3596		1.0941	1.0950	2.1190	2.6827	3.2626	3.2626
H4	2.8045	2.1477	1.0941		1.8680	3.1062	2.4917	3.5726	3.5726
H5	3.5348	2.1411	1.0950	1.8680		2.4548	3.7744	4.1816	4.1816
H6	2.2337	1.0955	2.1190	3.1062	2.4548		3.1335	2.5992	2.5992
H7	1.0995	2.1728	2.6827	2.4917	3.7744	3.1335		1.7855	1.7855
H8	1.1035	2.1673	3.2626	3.5726	4.1816	2.5992	1.7855		1.7720
H9	1.1035	2.1673	3.2626	3.5726	4.1816	2.5992	1.7855	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.176	C1	C2	H6	116.886
C2	C1	H7	111.544	C2	C1	H8	110.871
C2	C1	H9	110.871	C2	C3	H4	121.787
C2	C3	H5	121.068	C3	C2	H6	118.938
H4	C3	H5	117.146	H7	C1	H8	108.284
H7	C1	H9	108.284	H8	C1	H9	106.816

All results from a given calculation for CH₂CHCH₃ (Propene)

using model chemistry: mPW1PW91/CEP-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	-0.550
2	C	-0.079
3	C	-0.541
4	H	0.240
5	H	0.178
6	H	0.270
7	H	0.181
8	H	0.151
9	H	0.151

	x	y	z	Total
	-0.426	-0.028	0.000	0.427
CHELPG
AIM
ESP

	x	y	z
x	6.871	-0.133	0.000
y	-0.133	4.258	0.000
z	0.000	0.000	3.115

<r²>	48.674
(<r²>)^1/2	6.977

All results from a given calculation for CH2CHCH3 (Propene)

using model chemistry: mPW1PW91/CEP-31G*

States and conformations

All results from a given calculation for CH₂CHCH₃ (Propene)