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	hartrees
Energy at 0K	-157.219754
Energy at 298.15K	-157.227707
HF Energy	-157.219754
Nuclear repulsion energy	117.406743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3096	16.30
2	A	3135	3014	3.95
3	A	3121	3001	32.60
4	A	3111	2991	29.64
5	A	3104	2985	28.71
6	A	3063	2945	7.53
7	A	3034	2918	30.27
8	A	3016	2900	23.41
9	A	1715	1649	13.42
10	A	1500	1442	6.10
11	A	1490	1433	6.45
12	A	1475	1418	4.46
13	A	1449	1394	2.30
14	A	1402	1348	2.23
15	A	1340	1289	1.50
16	A	1316	1266	1.05
17	A	1286	1237	0.11
18	A	1198	1152	0.40
19	A	1092	1050	3.95
20	A	1040	1000	6.33
21	A	1028	989	6.06
22	A	984	947	2.72
23	A	946	910	44.65
24	A	863	830	2.55
25	A	793	763	3.53
26	A	655	630	10.42
27	A	430	414	0.83
28	A	312	300	0.53
29	A	229	220	0.03
30	A	108	104	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.721	-0.242	-0.292
C2	0.537	0.516	0.307
C3	-0.718	-0.298	0.333
C4	-1.853	0.020	-0.276
H5	-0.667	-1.228	0.895
H6	1.524	-0.514	-1.331
H7	2.629	0.363	-0.266
H8	1.920	-1.164	0.259
H9	0.790	0.813	1.332
H10	0.361	1.440	-0.250
H11	-1.951	0.935	-0.851
H12	-2.726	-0.619	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5286	2.5179	3.5830	2.8429	1.0915	1.0916	1.0924	2.1487	2.1633	3.8957	4.4627
C2	1.5286		1.4954	2.5090	2.1993	2.1730	2.1745	2.1765	1.0962	1.0932	2.7755	3.4943
C3	2.5179	1.4954		1.3262	1.0887	2.8005	3.4632	2.7770	2.1224	2.1264	2.1070	2.1075
C4	3.5830	2.5090	1.3262		2.0822	3.5783	4.4944	3.9897	3.1932	2.6299	1.0852	1.0832
H5	2.8429	2.1993	1.0887	2.0822		3.2042	3.8394	2.6641	2.5455	3.0801	3.0621	2.4199
H6	1.0915	2.1730	2.8005	3.5783	3.2042		1.7673	1.7628	3.0645	2.5180	3.7959	4.3938
H7	1.0916	2.1745	3.4632	4.4944	3.8394	1.7673		1.7636	2.4770	2.5104	4.6518	5.4437
H8	1.0924	2.1765	2.7770	3.9897	2.6641	1.7628	1.7636		2.5164	3.0770	4.5406	4.7016
H9	2.1487	1.0962	2.1224	3.1932	2.5455	3.0645	2.4770	2.5164		1.7550	3.5056	4.1015
H10	2.1633	1.0932	2.1264	2.6299	3.0801	2.5180	2.5104	3.0770	1.7550		2.4410	3.7103
H11	3.8957	2.7755	2.1070	1.0852	3.0621	3.7959	4.6518	4.5406	3.5056	2.4410		1.8472
H12	4.4627	3.4943	2.1075	1.0832	2.4199	4.3938	5.4437	4.7016	4.1015	3.7103	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.734	C1	C2	H9	108.773
C1	C2	H10	110.092	C2	C1	H6	110.967
C2	C1	H7	111.082	C2	C1	H8	111.185
C2	C3	C4	125.436	C2	C3	H5	115.762
C3	C2	H9	108.988	C3	C2	H10	109.483
C3	C4	H11	121.479	C3	C4	H12	121.685
C4	C3	H5	118.799	H6	C1	H7	108.103
H6	C1	H8	107.644	H7	C1	H8	107.707
H9	C2	H10	106.574	H11	C4	H12	116.836

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: B3PW91/cc-pVTZ

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	-0.270
2	C	-0.126
3	C	-0.093
4	C	-0.276
5	H	0.108
6	H	0.094
7	H	0.091
8	H	0.087
9	H	0.090
10	H	0.081
11	H	0.104
12	H	0.111

	x	y	z	Total
	0.393	0.053	0.103	0.410
CHELPG
AIM
ESP

	x	y	z
x	9.350	-0.110	0.777
y	-0.110	6.457	-0.425
z	0.777	-0.425	6.137

<r²>	102.435
(<r²>)^1/2	10.121

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)